2-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride

C36H30ClFN8O3 — CID 140741327

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

2-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 140741327) has the molecular formula C36H30ClFN8O3 and a molecular weight of 677.14 g/mol. Its IUPAC name is 2-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 140741327
• Molecular Formula: C36H30ClFN8O3
• Molecular Weight: 677.14 g/mol
• Exact Mass: 676.21
• IUPAC Name: 2-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-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(C#N)ccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O.Cl
• InChI: InChI=1S/C36H29FN8O3.ClH/c1-36(41-2,35(40)48)27-20-43(33(46)23-12-14-25(37)15-13-23)32-17-22(18-38)11-16-31(32)44(34(27)47)21-28-26-8-4-6-10-30(26)45(42-28)29-9-5-3-7-24(29)19-39;/h3-17,27,41H,20-21H2,1-2H3,(H2,40,48);1H/t27-,36?;/m1./s1
• InChIKey: JREKCRMGVVKDRJ-JNJFTVHGSA-N
• XLogP: 4.60
• TPSA: 161.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.14
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 140741327) is 2-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-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)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The canonical SMILES for 2-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-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(C#N)ccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O.Cl.

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

The InChIKey is JREKCRMGVVKDRJ-JNJFTVHGSA-N. The full InChI is InChI=1S/C36H29FN8O3.ClH/c1-36(41-2,35(40)48)27-20-43(33(46)23-12-14-25(37)15-13-23)32-17-22(18-38)11-16-31(32)44(34(27)47)21-28-26-8-4-6-10-30(26)45(42-28)29-9-5-3-7-24(29)19-39;/h3-17,27,41H,20-21H2,1-2H3,(H2,40,48);1H/t27-,36?;/m1./s1.

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

2-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 677.14 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-7-cyano-1-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-5-(4-fluorobenzoyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 140741327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).