(2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(4-oxochromen-7-yl)-3H-1,4-benzodiazepin-3-yl]propanamide

C34H24F3N3O4 — CID 21050666

About (2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(4-oxochromen-7-yl)-3H-1,4-benzodiazepin-3-yl]propanamide

(2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(4-oxochromen-7-yl)-3H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 21050666) has the molecular formula C34H24F3N3O4 and a molecular weight of 595.58 g/mol. Its IUPAC name is (2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(4-oxochromen-7-yl)-3H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

• Compound Name: (2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(4-oxochromen-7-yl)-3H-1,4-benzodiazepin-3-yl]propanamide
• PubChem CID: 21050666
• Molecular Formula: C34H24F3N3O4
• Molecular Weight: 595.58 g/mol
• Exact Mass: 595.17
• IUPAC Name: (2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(4-oxochromen-7-yl)-3H-1,4-benzodiazepin-3-yl]propanamide
• SMILES: CN1C(=O)C(NC(=O)[C@H](Cc2ccc(F)c(F)c2)c2ccc(F)cc2)N=C(c2ccc3c(=O)ccoc3c2)c2ccccc21
• InChI: InChI=1S/C34H24F3N3O4/c1-40-28-5-3-2-4-23(28)31(21-9-12-24-29(41)14-15-44-30(24)18-21)38-32(34(40)43)39-33(42)25(20-7-10-22(35)11-8-20)16-19-6-13-26(36)27(37)17-19/h2-15,17-18,25,32H,16H2,1H3,(H,39,42)/t25-,32?/m1/s1
• InChIKey: WMUNIRVMSBWFIB-LYYPKXFYSA-N
• XLogP: 5.49
• TPSA: 91.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.58
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(4-oxochromen-7-yl)-3H-1,4-benzodiazepin-3-yl]propanamide?

The IUPAC name of (2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(4-oxochromen-7-yl)-3H-1,4-benzodiazepin-3-yl]propanamide (CID 21050666) is (2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(4-oxochromen-7-yl)-3H-1,4-benzodiazepin-3-yl]propanamide.

What is the SMILES notation for (2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(4-oxochromen-7-yl)-3H-1,4-benzodiazepin-3-yl]propanamide?

The canonical SMILES for (2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(4-oxochromen-7-yl)-3H-1,4-benzodiazepin-3-yl]propanamide is CN1C(=O)C(NC(=O)[C@H](Cc2ccc(F)c(F)c2)c2ccc(F)cc2)N=C(c2ccc3c(=O)ccoc3c2)c2ccccc21.

What is the InChIKey of (2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(4-oxochromen-7-yl)-3H-1,4-benzodiazepin-3-yl]propanamide?

The InChIKey is WMUNIRVMSBWFIB-LYYPKXFYSA-N. The full InChI is InChI=1S/C34H24F3N3O4/c1-40-28-5-3-2-4-23(28)31(21-9-12-24-29(41)14-15-44-30(24)18-21)38-32(34(40)43)39-33(42)25(20-7-10-22(35)11-8-20)16-19-6-13-26(36)27(37)17-19/h2-15,17-18,25,32H,16H2,1H3,(H,39,42)/t25-,32?/m1/s1.

What are the key properties of (2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(4-oxochromen-7-yl)-3H-1,4-benzodiazepin-3-yl]propanamide?

(2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(4-oxochromen-7-yl)-3H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 595.58 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-N-[1-methyl-2-oxo-5-(4-oxochromen-7-yl)-3H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 21050666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).