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

IUPAC1-[(2,6-difluoro-4-propylphenyl)methyl]-6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1,3-benzodiazepin-2-one
SMILESCCCc1cc(F)c(CN2C(=O)N(c3ccc(C)c(S(C)(=O)=O)c3)CCc3c(F)cccc32)c(F)c1
InChIInChI=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
InChIKeyYIORRVDBTFGVII-UHFFFAOYSA-N
MW516.59 g/mol
LogP5.96
Rot. Bonds6

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 Name1-[(2,6-difluoro-4-propylphenyl)methyl]-6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1,3-benzodiazepin-2-one
PubChem CID142578208
Molecular FormulaC27H27F3N2O3S
Molecular Weight516.59 g/mol
Exact Mass516.17
IUPAC Name1-[(2,6-difluoro-4-propylphenyl)methyl]-6-fluoro-3-(4-methyl-3-methylsulfonylphenyl)-4,5-dihydro-1,3-benzodiazepin-2-one
SMILESCCCc1cc(F)c(CN2C(=O)N(c3ccc(C)c(S(C)(=O)=O)c3)CCc3c(F)cccc32)c(F)c1
InChIInChI=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
InChIKeyYIORRVDBTFGVII-UHFFFAOYSA-N
XLogP5.96
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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).