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

C32H30BrCl2FN4O4 — CID 140741187

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

2-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 140741187) has the molecular formula C32H30BrCl2FN4O4 and a molecular weight of 704.42 g/mol. Its IUPAC name is 2-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 140741187
• Molecular Formula: C32H30BrCl2FN4O4
• Molecular Weight: 704.42 g/mol
• Exact Mass: 702.08
• IUPAC Name: 2-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• SMILES: CNC(C)(C(N)=O)[C@@H]1CN(C(=O)c2ccc(F)cc2)c2cc(Cl)ccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O.Cl
• InChI: InChI=1S/C32H29BrClFN4O4.ClH/c1-32(37-2,31(36)42)24-17-39(29(40)18-7-10-20(35)11-8-18)27-15-19(34)9-13-26(27)38(30(24)41)16-23-21-5-4-6-25(33)22(21)12-14-28(23)43-3;/h4-15,24,37H,16-17H2,1-3H3,(H2,36,42);1H/t24-,32?;/m1./s1
• InChIKey: LPDXLYSGAFXLSX-ZLDSWLLSSA-N
• XLogP: 6.10
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.42
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 140741187) is 2-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

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

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

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

The InChIKey is LPDXLYSGAFXLSX-ZLDSWLLSSA-N. The full InChI is InChI=1S/C32H29BrClFN4O4.ClH/c1-32(37-2,31(36)42)24-17-39(29(40)18-7-10-20(35)11-8-18)27-15-19(34)9-13-26(27)38(30(24)41)16-23-21-5-4-6-25(33)22(21)12-14-28(23)43-3;/h4-15,24,37H,16-17H2,1-3H3,(H2,36,42);1H/t24-,32?;/m1./s1.

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

2-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 704.42 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[(5-bromo-2-methoxynaphthalen-1-yl)methyl]-7-chloro-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 140741187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).