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

C30H33N7O4 — CID 162696682

IUPAC5-benzyl-N-[9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(NC1CCc2ccc(N3CCC4(CCOCC4)CC3)cc2-n2c1noc2=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C30H33N7O4/c38-28(26-32-25(33-34-26)18-20-4-2-1-3-5-20)31-23-9-7-21-6-8-22(19-24(21)37-27(23)35-41-29(37)39)36-14-10-30(11-15-36)12-16-40-17-13-30/h1-6,8,19,23H,7,9-18H2,(H,31,38)(H,32,33,34)
InChIKeyQFRQIZSMPYCWPK-UHFFFAOYSA-N
MW555.64 g/mol
LogP3.35
Rot. Bonds5

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

5-benzyl-N-[9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 162696682) has the molecular formula C30H33N7O4 and a molecular weight of 555.64 g/mol. Its IUPAC name is 5-benzyl-N-[9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID162696682
Molecular FormulaC30H33N7O4
Molecular Weight555.64 g/mol
Exact Mass555.26
IUPAC Name5-benzyl-N-[9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(NC1CCc2ccc(N3CCC4(CCOCC4)CC3)cc2-n2c1noc2=O)c1n[nH]c(Cc2ccccc2)n1
InChIInChI=1S/C30H33N7O4/c38-28(26-32-25(33-34-26)18-20-4-2-1-3-5-20)31-23-9-7-21-6-8-22(19-24(21)37-27(23)35-41-29(37)39)36-14-10-30(11-15-36)12-16-40-17-13-30/h1-6,8,19,23H,7,9-18H2,(H,31,38)(H,32,33,34)
InChIKeyQFRQIZSMPYCWPK-UHFFFAOYSA-N
XLogP3.35
TPSA131.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide (CID 162696682) is 5-benzyl-N-[9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide is O=C(NC1CCc2ccc(N3CCC4(CCOCC4)CC3)cc2-n2c1noc2=O)c1n[nH]c(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-N-[9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is QFRQIZSMPYCWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O4/c38-28(26-32-25(33-34-26)18-20-4-2-1-3-5-20)31-23-9-7-21-6-8-22(19-24(21)37-27(23)35-41-29(37)39)36-14-10-30(11-15-36)12-16-40-17-13-30/h1-6,8,19,23H,7,9-18H2,(H,31,38)(H,32,33,34).
What are the key properties of 5-benzyl-N-[9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 555.64 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[9-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-1-oxo-5,6-dihydro-4H-[1,2,4]oxadiazolo[4,3-a][1]benzazepin-4-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 162696682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).