N-[1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide;hydrochloride

C32H31ClN4O7 — CID 118076763

About N-[1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide;hydrochloride

N-[1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide;hydrochloride (PubChem CID 118076763) has the molecular formula C32H31ClN4O7 and a molecular weight of 619.07 g/mol. Its IUPAC name is N-[1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide;hydrochloride
• PubChem CID: 118076763
• Molecular Formula: C32H31ClN4O7
• Molecular Weight: 619.07 g/mol
• Exact Mass: 618.19
• IUPAC Name: N-[1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide;hydrochloride
• SMILES: COc1ccc2c(CN3C(=O)C(NC(=O)C(C)N)CN(C(=O)c4ccc(C(C)=O)cc4)c4ccccc43)cc(=O)oc2c1.Cl
• InChI: InChI=1S/C32H30N4O7.ClH/c1-18(33)30(39)34-25-17-36(31(40)21-10-8-20(9-11-21)19(2)37)27-7-5-4-6-26(27)35(32(25)41)16-22-14-29(38)43-28-15-23(42-3)12-13-24(22)28;/h4-15,18,25H,16-17,33H2,1-3H3,(H,34,39);1H
• InChIKey: NXICJDWICYSXKL-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 152.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.07
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide;hydrochloride?

The IUPAC name of N-[1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide;hydrochloride (CID 118076763) is N-[1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide;hydrochloride.

What is the SMILES notation for N-[1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide;hydrochloride?

The canonical SMILES for N-[1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide;hydrochloride is COc1ccc2c(CN3C(=O)C(NC(=O)C(C)N)CN(C(=O)c4ccc(C(C)=O)cc4)c4ccccc43)cc(=O)oc2c1.Cl.

What is the InChIKey of N-[1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide;hydrochloride?

The InChIKey is NXICJDWICYSXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O7.ClH/c1-18(33)30(39)34-25-17-36(31(40)21-10-8-20(9-11-21)19(2)37)27-7-5-4-6-26(27)35(32(25)41)16-22-14-29(38)43-28-15-23(42-3)12-13-24(22)28;/h4-15,18,25H,16-17,33H2,1-3H3,(H,34,39);1H.

What are the key properties of N-[1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide;hydrochloride?

N-[1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide;hydrochloride has a molecular weight of 619.07 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-acetylbenzoyl)-5-[(7-methoxy-2-oxochromen-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-aminopropanamide;hydrochloride is sourced from PubChem (CID 118076763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).