5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[3-oxo-3-(quinolin-7-ylamino)propyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C32H29N7O4 — CID 153360108

IUPAC5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[3-oxo-3-(quinolin-7-ylamino)propyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(CCC(=O)Nc3ccc4cccnc4c3)cc21
InChIInChI=1S/C32H29N7O4/c1-39-26-16-21(10-14-29(40)34-23-12-11-22-8-5-15-33-24(22)18-23)9-13-27(26)43-19-25(32(39)42)35-31(41)30-36-28(37-38-30)17-20-6-3-2-4-7-20/h2-9,11-13,15-16,18,25H,10,14,17,19H2,1H3,(H,34,40)(H,35,41)(H,36,37,38)/t25-/m1/s1
InChIKeyVDCNCCKTRDIMKQ-RUZDIDTESA-N
MW575.63 g/mol
LogP3.67
Rot. Bonds8

About 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[3-oxo-3-(quinolin-7-ylamino)propyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[3-oxo-3-(quinolin-7-ylamino)propyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 153360108) has the molecular formula C32H29N7O4 and a molecular weight of 575.63 g/mol. Its IUPAC name is 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[3-oxo-3-(quinolin-7-ylamino)propyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[3-oxo-3-(quinolin-7-ylamino)propyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID153360108
Molecular FormulaC32H29N7O4
Molecular Weight575.63 g/mol
Exact Mass575.23
IUPAC Name5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[3-oxo-3-(quinolin-7-ylamino)propyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(CCC(=O)Nc3ccc4cccnc4c3)cc21
InChIInChI=1S/C32H29N7O4/c1-39-26-16-21(10-14-29(40)34-23-12-11-22-8-5-15-33-24(22)18-23)9-13-27(26)43-19-25(32(39)42)35-31(41)30-36-28(37-38-30)17-20-6-3-2-4-7-20/h2-9,11-13,15-16,18,25H,10,14,17,19H2,1H3,(H,34,40)(H,35,41)(H,36,37,38)/t25-/m1/s1
InChIKeyVDCNCCKTRDIMKQ-RUZDIDTESA-N
XLogP3.67
TPSA142.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.63
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[3-oxo-3-(quinolin-7-ylamino)propyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[3-oxo-3-(quinolin-7-ylamino)propyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 153360108) is 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[3-oxo-3-(quinolin-7-ylamino)propyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[3-oxo-3-(quinolin-7-ylamino)propyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[3-oxo-3-(quinolin-7-ylamino)propyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccc(CCC(=O)Nc3ccc4cccnc4c3)cc21.
What is the InChIKey of 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[3-oxo-3-(quinolin-7-ylamino)propyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is VDCNCCKTRDIMKQ-RUZDIDTESA-N. The full InChI is InChI=1S/C32H29N7O4/c1-39-26-16-21(10-14-29(40)34-23-12-11-22-8-5-15-33-24(22)18-23)9-13-27(26)43-19-25(32(39)42)35-31(41)30-36-28(37-38-30)17-20-6-3-2-4-7-20/h2-9,11-13,15-16,18,25H,10,14,17,19H2,1H3,(H,34,40)(H,35,41)(H,36,37,38)/t25-/m1/s1.
What are the key properties of 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[3-oxo-3-(quinolin-7-ylamino)propyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[3-oxo-3-(quinolin-7-ylamino)propyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 575.63 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(3R)-5-methyl-4-oxo-7-[3-oxo-3-(quinolin-7-ylamino)propyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 153360108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).