5-benzyl-N-[(4S)-9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide

C31H35N7O2 — CID 162696662

IUPAC5-benzyl-N-[(4S)-9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CCc2ccc(N3CCC4(CCOCC4)CC3)cc2-n2ccnc21)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C31H35N7O2/c39-30(28-34-27(35-36-28)20-22-4-2-1-3-5-22)33-25-9-7-23-6-8-24(21-26(23)38-17-14-32-29(25)38)37-15-10-31(11-16-37)12-18-40-19-13-31/h1-6,8,14,17,21,25H,7,9-13,15-16,18-20H2,(H,33,39)(H,34,35,36)/t25-/m0/s1
InChIKeyVXLAWGSLADMRSU-VWLOTQADSA-N
MW537.67 g/mol
LogP4.40
Rot. Bonds5

About 5-benzyl-N-[(4S)-9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(4S)-9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 162696662) has the molecular formula C31H35N7O2 and a molecular weight of 537.67 g/mol. Its IUPAC name is 5-benzyl-N-[(4S)-9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(4S)-9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID162696662
Molecular FormulaC31H35N7O2
Molecular Weight537.67 g/mol
Exact Mass537.29
IUPAC Name5-benzyl-N-[(4S)-9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CCc2ccc(N3CCC4(CCOCC4)CC3)cc2-n2ccnc21)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C31H35N7O2/c39-30(28-34-27(35-36-28)20-22-4-2-1-3-5-22)33-25-9-7-23-6-8-24(21-26(23)38-17-14-32-29(25)38)37-15-10-31(11-16-37)12-18-40-19-13-31/h1-6,8,14,17,21,25H,7,9-13,15-16,18-20H2,(H,33,39)(H,34,35,36)/t25-/m0/s1
InChIKeyVXLAWGSLADMRSU-VWLOTQADSA-N
XLogP4.40
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.67
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-benzyl-N-[(4S)-9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(4S)-9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(4S)-9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide (CID 162696662) is 5-benzyl-N-[(4S)-9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(4S)-9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(4S)-9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide is O=C(N[C@H]1CCc2ccc(N3CCC4(CCOCC4)CC3)cc2-n2ccnc21)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-N-[(4S)-9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is VXLAWGSLADMRSU-VWLOTQADSA-N. The full InChI is InChI=1S/C31H35N7O2/c39-30(28-34-27(35-36-28)20-22-4-2-1-3-5-22)33-25-9-7-23-6-8-24(21-26(23)38-17-14-32-29(25)38)37-15-10-31(11-16-37)12-18-40-19-13-31/h1-6,8,14,17,21,25H,7,9-13,15-16,18-20H2,(H,33,39)(H,34,35,36)/t25-/m0/s1.
What are the key properties of 5-benzyl-N-[(4S)-9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(4S)-9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 537.67 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(4S)-9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 162696662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).