2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

C32H31BrClFN4O4 — CID 140741115

About 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 140741115) has the molecular formula C32H31BrClFN4O4 and a molecular weight of 669.98 g/mol. Its IUPAC name is 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 140741115
• Molecular Formula: C32H31BrClFN4O4
• Molecular Weight: 669.98 g/mol
• Exact Mass: 668.12
• IUPAC Name: 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• SMILES: CNC(C)(C(N)=O)[C@@H]1CN(C(=O)c2ccccc2F)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
• InChI: InChI=1S/C32H30BrFN4O4.ClH/c1-32(36-2,31(35)41)24-18-38(29(39)22-8-4-5-9-25(22)34)27-11-7-6-10-26(27)37(30(24)40)17-23-21-14-13-20(33)16-19(21)12-15-28(23)42-3;/h4-16,24,36H,17-18H2,1-3H3,(H2,35,41);1H/t24-,32?;/m1./s1
• InChIKey: BNLOZSQBKIYRTP-ZLDSWLLSSA-N
• XLogP: 5.45
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.98
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The IUPAC name of 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 140741115) is 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

What is the SMILES notation for 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The canonical SMILES for 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is CNC(C)(C(N)=O)[C@@H]1CN(C(=O)c2ccccc2F)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl.

What is the InChIKey of 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The InChIKey is BNLOZSQBKIYRTP-ZLDSWLLSSA-N. The full InChI is InChI=1S/C32H30BrFN4O4.ClH/c1-32(36-2,31(35)41)24-18-38(29(39)22-8-4-5-9-25(22)34)27-11-7-6-10-26(27)37(30(24)40)17-23-21-14-13-20(33)16-19(21)12-15-28(23)42-3;/h4-16,24,36H,17-18H2,1-3H3,(H2,35,41);1H/t24-,32?;/m1./s1.

What are the key properties of 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 669.98 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(2-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 140741115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).