1-[(2,6-difluoro-4-propylphenyl)methyl]-6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1,3-benzodiazepin-2-one

C₂₇H₂₇F₃N₂O₃S — CID 142578208

About 1-[(2,6-difluoro-4-propylphenyl)methyl]-6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1,3-benzodiazepin-2-one

1-[(2,6-difluoro-4-propylphenyl)methyl]-6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1,3-benzodiazepin-2-one (PubChem CID 142578208) has the molecular formula C₂₇H₂₇F₃N₂O₃S and a molecular weight of 516.59 g/mol. Its IUPAC name is 1-[(2,6-difluoro-4-propylphenyl)methyl]-6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1,3-benzodiazepin-2-one.

Molecular Properties

• Compound Name: 1-[(2,6-difluoro-4-propylphenyl)methyl]-6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1,3-benzodiazepin-2-one
• PubChem CID: 142578208
• Molecular Formula: C₂₇H₂₇F₃N₂O₃S
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.17
• IUPAC Name: 1-[(2,6-difluoro-4-propylphenyl)methyl]-6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1,3-benzodiazepin-2-one
• SMILES: CCCc1cc(F)c(CN2C(=O)N(c3ccc(C)c(S(C)(=O)=O)c3)CCc3c(F)cccc32)c(F)c1
• InChI: InChI=1S/C27H27F3N2O3S/c1-4-6-18-13-23(29)21(24(30)14-18)16-32-25-8-5-7-22(28)20(25)11-12-31(27(32)33)19-10-9-17(2)26(15-19)36(3,34)35/h5,7-10,13-15H,4,6,11-12,16H2,1-3H3
• InChIKey: YIORRVDBTFGVII-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluoro-4-propylphenyl)methyl]-6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1,3-benzodiazepin-2-one?

The IUPAC name of 1-[(2,6-difluoro-4-propylphenyl)methyl]-6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1,3-benzodiazepin-2-one (CID 142578208) is 1-[(2,6-difluoro-4-propylphenyl)methyl]-6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1,3-benzodiazepin-2-one.

What is the SMILES notation for 1-[(2,6-difluoro-4-propylphenyl)methyl]-6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1,3-benzodiazepin-2-one?

The canonical SMILES for 1-[(2,6-difluoro-4-propylphenyl)methyl]-6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1,3-benzodiazepin-2-one is CCCc1cc(F)c(CN2C(=O)N(c3ccc(C)c(S(C)(=O)=O)c3)CCc3c(F)cccc32)c(F)c1.

What is the InChIKey of 1-[(2,6-difluoro-4-propylphenyl)methyl]-6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1,3-benzodiazepin-2-one?

The InChIKey is YIORRVDBTFGVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O3S/c1-4-6-18-13-23(29)21(24(30)14-18)16-32-25-8-5-7-22(28)20(25)11-12-31(27(32)33)19-10-9-17(2)26(15-19)36(3,34)35/h5,7-10,13-15H,4,6,11-12,16H2,1-3H3.

What are the key properties of 1-[(2,6-difluoro-4-propylphenyl)methyl]-6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1,3-benzodiazepin-2-one?

1-[(2,6-difluoro-4-propylphenyl)methyl]-6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1,3-benzodiazepin-2-one has a molecular weight of 516.59 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,6-difluoro-4-propylphenyl)methyl]-6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1,3-benzodiazepin-2-one is sourced from PubChem (CID 142578208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142578208 — identifiers, structure, computed properties (public domain)

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