F0Q

1-[(4-aminophenyl)methyl]-3-[2-[(2~{R})-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-1-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]urea

Created: 2018-05-16
Last modified:  2018-11-07

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count1
Bond Count64
Aromatic Bond Count17
2D diagram of F0Q
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Chemical Component Summary

Name1-[(4-aminophenyl)methyl]-3-[2-[(2~{R})-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-1-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]urea
Systematic Name (OpenEye OEToolkits)1-[(4-aminophenyl)methyl]-3-[2-[(2~{R})-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-1-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]urea
FormulaC23 H27 Br N8 O2
Molecular Weight527.417
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cn1nnc(CN(Cc2ccc(N)cc2)C(=O)NCC(=O)N3CCC[CH]3c4ccccc4Br)n1
SMILESOpenEye OEToolkits2.0.6Cn1nc(nn1)CN(Cc2ccc(cc2)N)C(=O)NCC(=O)N3CCCC3c4ccccc4Br
Canonical SMILESCACTVS3.385 Cn1nnc(CN(Cc2ccc(N)cc2)C(=O)NCC(=O)N3CCC[C@@H]3c4ccccc4Br)n1
Canonical SMILESOpenEye OEToolkits2.0.6 Cn1nc(nn1)CN(Cc2ccc(cc2)N)C(=O)NCC(=O)N3CCC[C@@H]3c4ccccc4Br
InChIInChI1.03 InChI=1S/C23H27BrN8O2/c1-30-28-21(27-29-30)15-31(14-16-8-10-17(25)11-9-16)23(34)26-13-22(33)32-12-4-7-20(32)18-5-2-3-6-19(18)24/h2-3,5-6,8-11,20H,4,7,12-15,25H2,1H3,(H,26,34)/t20-/m1/s1
InChIKeyInChI1.03 DZZMUGFFAZZVFF-HXUWFJFHSA-N

Related Resource References

Resource NameReference
PubChem 134823847