N-[(3S)-7-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenyl-1H-1,2,4-triazole-5-carboxamide

C25H24N6O4 — CID 165112666

About N-[(3S)-7-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenyl-1H-1,2,4-triazole-5-carboxamide

N-[(3S)-7-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenyl-1H-1,2,4-triazole-5-carboxamide (PubChem CID 165112666) has the molecular formula C25H24N6O4 and a molecular weight of 472.51 g/mol. Its IUPAC name is N-[(3S)-7-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenyl-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-7-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenyl-1H-1,2,4-triazole-5-carboxamide
• PubChem CID: 165112666
• Molecular Formula: C25H24N6O4
• Molecular Weight: 472.51 g/mol
• Exact Mass: 472.19
• IUPAC Name: N-[(3S)-7-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenyl-1H-1,2,4-triazole-5-carboxamide
• SMILES: CN1C(=O)[C@@H](NC(=O)c2nc(-c3ccccc3)n[nH]2)COc2ccc(/C=C/C(=O)NC3CC3)cc21
• InChI: InChI=1S/C25H24N6O4/c1-31-19-13-15(8-12-21(32)26-17-9-10-17)7-11-20(19)35-14-18(25(31)34)27-24(33)23-28-22(29-30-23)16-5-3-2-4-6-16/h2-8,11-13,17-18H,9-10,14H2,1H3,(H,26,32)(H,27,33)(H,28,29,30)/b12-8+/t18-/m0/s1
• InChIKey: OEJZCGRQIQWCMS-HCWHUNCVSA-N
• XLogP: 1.92
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.51
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenyl-1H-1,2,4-triazole-5-carboxamide?

The IUPAC name of N-[(3S)-7-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenyl-1H-1,2,4-triazole-5-carboxamide (CID 165112666) is N-[(3S)-7-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenyl-1H-1,2,4-triazole-5-carboxamide.

What is the SMILES notation for N-[(3S)-7-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenyl-1H-1,2,4-triazole-5-carboxamide?

The canonical SMILES for N-[(3S)-7-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenyl-1H-1,2,4-triazole-5-carboxamide is CN1C(=O)[C@@H](NC(=O)c2nc(-c3ccccc3)n[nH]2)COc2ccc(/C=C/C(=O)NC3CC3)cc21.

What is the InChIKey of N-[(3S)-7-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenyl-1H-1,2,4-triazole-5-carboxamide?

The InChIKey is OEJZCGRQIQWCMS-HCWHUNCVSA-N. The full InChI is InChI=1S/C25H24N6O4/c1-31-19-13-15(8-12-21(32)26-17-9-10-17)7-11-20(19)35-14-18(25(31)34)27-24(33)23-28-22(29-30-23)16-5-3-2-4-6-16/h2-8,11-13,17-18H,9-10,14H2,1H3,(H,26,32)(H,27,33)(H,28,29,30)/b12-8+/t18-/m0/s1.

What are the key properties of N-[(3S)-7-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenyl-1H-1,2,4-triazole-5-carboxamide?

N-[(3S)-7-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenyl-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 472.51 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-7-[(E)-3-(cyclopropylamino)-3-oxoprop-1-enyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-phenyl-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 165112666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).