5-benzyl-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide

C29H31N7O2 — CID 162696661

IUPAC5-benzyl-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(NC1CCc2ccc(N3CC4(CCOCC4)C3)cc2-n2ccnc21)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C29H31N7O2/c37-28(26-32-25(33-34-26)16-20-4-2-1-3-5-20)31-23-9-7-21-6-8-22(17-24(21)36-13-12-30-27(23)36)35-18-29(19-35)10-14-38-15-11-29/h1-6,8,12-13,17,23H,7,9-11,14-16,18-19H2,(H,31,37)(H,32,33,34)
InChIKeyOAUIQWISOIOBIR-UHFFFAOYSA-N
MW509.61 g/mol
LogP3.62
Rot. Bonds5

About 5-benzyl-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 162696661) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 5-benzyl-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-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-[9-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID162696661
Molecular FormulaC29H31N7O2
Molecular Weight509.61 g/mol
Exact Mass509.25
IUPAC Name5-benzyl-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(NC1CCc2ccc(N3CC4(CCOCC4)C3)cc2-n2ccnc21)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C29H31N7O2/c37-28(26-32-25(33-34-26)16-20-4-2-1-3-5-20)31-23-9-7-21-6-8-22(17-24(21)36-13-12-30-27(23)36)35-18-29(19-35)10-14-38-15-11-29/h1-6,8,12-13,17,23H,7,9-11,14-16,18-19H2,(H,31,37)(H,32,33,34)
InChIKeyOAUIQWISOIOBIR-UHFFFAOYSA-N
XLogP3.62
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-benzyl-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-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-[9-(7-oxa-2-azaspiro[3.5]nonan-2-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-[9-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide (CID 162696661) is 5-benzyl-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-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-[9-(7-oxa-2-azaspiro[3.5]nonan-2-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-[9-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide is O=C(NC1CCc2ccc(N3CC4(CCOCC4)C3)cc2-n2ccnc21)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is OAUIQWISOIOBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2/c37-28(26-32-25(33-34-26)16-20-4-2-1-3-5-20)31-23-9-7-21-6-8-22(17-24(21)36-13-12-30-27(23)36)35-18-29(19-35)10-14-38-15-11-29/h1-6,8,12-13,17,23H,7,9-11,14-16,18-19H2,(H,31,37)(H,32,33,34).
What are the key properties of 5-benzyl-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5,6-dihydro-4H-imidazo[1,2-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-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 509.61 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[9-(7-oxa-2-azaspiro[3.5]nonan-2-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 162696661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).