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

C32H31BrClFN4O4 — CID 72711250

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

(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 72711250) has the molecular formula C32H31BrClFN4O4 and a molecular weight of 669.98 g/mol. Its IUPAC name is (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 72711250
• Molecular Formula: C32H31BrClFN4O4
• Molecular Weight: 669.98 g/mol
• Exact Mass: 668.12
• IUPAC Name: (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(F)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
• InChI: InChI=1S/C32H30BrFN4O4.ClH/c1-19(35-2)30(39)36-26-18-38(31(40)20-8-12-23(34)13-9-20)28-7-5-4-6-27(28)37(32(26)41)17-25-24-14-11-22(33)16-21(24)10-15-29(25)42-3;/h4-16,19,26,35H,17-18H2,1-3H3,(H,36,39);1H/t19-,26-;/m0./s1
• InChIKey: QBGRYKLTKRKXQV-GYUFFBBGSA-N
• XLogP: 5.46
• TPSA: 90.98 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	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 72711250) is (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

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

The canonical SMILES for (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(F)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl.

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

The InChIKey is QBGRYKLTKRKXQV-GYUFFBBGSA-N. The full InChI is InChI=1S/C32H30BrFN4O4.ClH/c1-19(35-2)30(39)36-26-18-38(31(40)20-8-12-23(34)13-9-20)28-7-5-4-6-27(28)37(32(26)41)17-25-24-14-11-22(33)16-21(24)10-15-29(25)42-3;/h4-16,19,26,35H,17-18H2,1-3H3,(H,36,39);1H/t19-,26-;/m0./s1.

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

(2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-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 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(4-fluorobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 72711250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).