N-[5-(4-aminobenzoyl)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

C32H32BrCl2N5O4 — CID 118076745

About N-[5-(4-aminobenzoyl)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

N-[5-(4-aminobenzoyl)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 118076745) has the molecular formula C32H32BrCl2N5O4 and a molecular weight of 701.45 g/mol. Its IUPAC name is N-[5-(4-aminobenzoyl)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[5-(4-aminobenzoyl)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 118076745
• Molecular Formula: C32H32BrCl2N5O4
• Molecular Weight: 701.45 g/mol
• Exact Mass: 699.10
• IUPAC Name: N-[5-(4-aminobenzoyl)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• SMILES: CNC(C)C(=O)NC1CN(C(=O)c2ccc(N)cc2)c2cc(Cl)ccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O.Cl
• InChI: InChI=1S/C32H31BrClN5O4.ClH/c1-18(36-2)30(40)37-26-17-39(31(41)19-7-10-21(35)11-8-19)28-15-20(34)9-13-27(28)38(32(26)42)16-24-22-5-4-6-25(33)23(22)12-14-29(24)43-3;/h4-15,18,26,36H,16-17,35H2,1-3H3,(H,37,40);1H
• InChIKey: XVCWXRRSIPDEPY-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 117.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.45
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-aminobenzoyl)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The IUPAC name of N-[5-(4-aminobenzoyl)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 118076745) is N-[5-(4-aminobenzoyl)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

What is the SMILES notation for N-[5-(4-aminobenzoyl)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The canonical SMILES for N-[5-(4-aminobenzoyl)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is CNC(C)C(=O)NC1CN(C(=O)c2ccc(N)cc2)c2cc(Cl)ccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O.Cl.

What is the InChIKey of N-[5-(4-aminobenzoyl)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The InChIKey is XVCWXRRSIPDEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BrClN5O4.ClH/c1-18(36-2)30(40)37-26-17-39(31(41)19-7-10-21(35)11-8-19)28-15-20(34)9-13-27(28)38(32(26)42)16-24-22-5-4-6-25(33)23(22)12-14-29(24)43-3;/h4-15,18,26,36H,16-17,35H2,1-3H3,(H,37,40);1H.

What are the key properties of N-[5-(4-aminobenzoyl)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

N-[5-(4-aminobenzoyl)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 701.45 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-aminobenzoyl)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 118076745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).