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

C33H31BrClF3N4O4 — CID 140741207

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

2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(trifluoromethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 140741207) has the molecular formula C33H31BrClF3N4O4 and a molecular weight of 719.99 g/mol. Its IUPAC name is 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(trifluoromethyl)benzoyl]-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]-4-oxo-1-[4-(trifluoromethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 140741207
• Molecular Formula: C33H31BrClF3N4O4
• Molecular Weight: 719.99 g/mol
• Exact Mass: 718.12
• IUPAC Name: 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(trifluoromethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• SMILES: CNC(C)(C(N)=O)[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl
• InChI: InChI=1S/C33H30BrF3N4O4.ClH/c1-32(39-2,31(38)44)25-18-41(29(42)19-8-11-21(12-9-19)33(35,36)37)27-7-5-4-6-26(27)40(30(25)43)17-24-23-14-13-22(34)16-20(23)10-15-28(24)45-3;/h4-16,25,39H,17-18H2,1-3H3,(H2,38,44);1H/t25-,32?;/m1./s1
• InChIKey: HLWNJTGKVTYKOE-UZJRSPCQSA-N
• XLogP: 6.32
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.99
LogP ≤ 5	6.32
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]-4-oxo-1-[4-(trifluoromethyl)benzoyl]-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]-4-oxo-1-[4-(trifluoromethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 140741207) is 2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(trifluoromethyl)benzoyl]-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]-4-oxo-1-[4-(trifluoromethyl)benzoyl]-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]-4-oxo-1-[4-(trifluoromethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is CNC(C)(C(N)=O)[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O.Cl.

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

The InChIKey is HLWNJTGKVTYKOE-UZJRSPCQSA-N. The full InChI is InChI=1S/C33H30BrF3N4O4.ClH/c1-32(39-2,31(38)44)25-18-41(29(42)19-8-11-21(12-9-19)33(35,36)37)27-7-5-4-6-26(27)40(30(25)43)17-24-23-14-13-22(34)16-20(23)10-15-28(24)45-3;/h4-16,25,39H,17-18H2,1-3H3,(H2,38,44);1H/t25-,32?;/m1./s1.

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

2-[(3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-4-oxo-1-[4-(trifluoromethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 719.99 g/mol, XLogP of 6.32, 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]-4-oxo-1-[4-(trifluoromethyl)benzoyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 140741207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).