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

C31H32BrClN4O5 — CID 118077179

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

N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(5-methylfuran-2-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 118077179) has the molecular formula C31H32BrClN4O5 and a molecular weight of 655.98 g/mol. Its IUPAC name is N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(5-methylfuran-2-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

• Compound Name: N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(5-methylfuran-2-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 118077179
• Molecular Formula: C31H32BrClN4O5
• Molecular Weight: 655.98 g/mol
• Exact Mass: 654.12
• IUPAC Name: N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(5-methylfuran-2-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• SMILES: CNC(C)C(=O)NC1CN(C(=O)c2ccc(C)o2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
• InChI: InChI=1S/C31H31BrN4O5.ClH/c1-18-9-13-28(41-18)31(39)36-17-24(34-29(37)19(2)33-3)30(38)35(25-7-5-6-8-26(25)36)16-23-22-12-11-21(32)15-20(22)10-14-27(23)40-4;/h5-15,19,24,33H,16-17H2,1-4H3,(H,34,37);1H
• InChIKey: RIFATYMCUSPMBX-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.98
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(5-methylfuran-2-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 118077179) is N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(5-methylfuran-2-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

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

The canonical SMILES for N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(5-methylfuran-2-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is CNC(C)C(=O)NC1CN(C(=O)c2ccc(C)o2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl.

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

The InChIKey is RIFATYMCUSPMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrN4O5.ClH/c1-18-9-13-28(41-18)31(39)36-17-24(34-29(37)19(2)33-3)30(38)35(25-7-5-6-8-26(25)36)16-23-22-12-11-21(32)15-20(22)10-14-27(23)40-4;/h5-15,19,24,33H,16-17H2,1-4H3,(H,34,37);1H.

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

N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(5-methylfuran-2-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 655.98 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-1-(5-methylfuran-2-carbonyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 118077179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).