(4S,7R)-7-benzamido-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide

C28H32N4O6 — CID 59947184

About (4S,7R)-7-benzamido-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide

(4S,7R)-7-benzamido-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide (PubChem CID 59947184) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is (4S,7R)-7-benzamido-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide.

Molecular Properties

• Compound Name: (4S,7R)-7-benzamido-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide
• PubChem CID: 59947184
• Molecular Formula: C28H32N4O6
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.23
• IUPAC Name: (4S,7R)-7-benzamido-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide
• SMILES: O=C1C[C@H](NC(=O)[C@@H]2CCCN3CCC[C@@H](NC(=O)c4ccccc4)C(=O)N23)C(OCc2ccccc2)O1
• InChI: InChI=1S/C28H32N4O6/c33-24-17-22(28(38-24)37-18-19-9-3-1-4-10-19)30-26(35)23-14-8-16-31-15-7-13-21(27(36)32(23)31)29-25(34)20-11-5-2-6-12-20/h1-6,9-12,21-23,28H,7-8,13-18H2,(H,29,34)(H,30,35)/t21-,22+,23+,28?/m1/s1
• InChIKey: XYVOUEADGFWKIE-UVAWIAFBSA-N
• XLogP: 1.76
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-7-benzamido-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide?

The IUPAC name of (4S,7R)-7-benzamido-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide (CID 59947184) is (4S,7R)-7-benzamido-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide.

What is the SMILES notation for (4S,7R)-7-benzamido-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide?

The canonical SMILES for (4S,7R)-7-benzamido-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide is O=C1C[C@H](NC(=O)[C@@H]2CCCN3CCC[C@@H](NC(=O)c4ccccc4)C(=O)N23)C(OCc2ccccc2)O1.

What is the InChIKey of (4S,7R)-7-benzamido-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide?

The InChIKey is XYVOUEADGFWKIE-UVAWIAFBSA-N. The full InChI is InChI=1S/C28H32N4O6/c33-24-17-22(28(38-24)37-18-19-9-3-1-4-10-19)30-26(35)23-14-8-16-31-15-7-13-21(27(36)32(23)31)29-25(34)20-11-5-2-6-12-20/h1-6,9-12,21-23,28H,7-8,13-18H2,(H,29,34)(H,30,35)/t21-,22+,23+,28?/m1/s1.

What are the key properties of (4S,7R)-7-benzamido-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide?

(4S,7R)-7-benzamido-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide has a molecular weight of 520.59 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R)-7-benzamido-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide is sourced from PubChem (CID 59947184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).