(4R)-6-[3-(difluoromethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C17H16F2N2O — CID 121277887

IUPAC(4R)-6-[3-(difluoromethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3cccc(C(F)F)c3)c2N1
InChIInChI=1S/C17H16F2N2O/c1-10-8-15(22)21-14-7-3-6-13(16(14)20-10)11-4-2-5-12(9-11)17(18)19/h2-7,9-10,17,20H,8H2,1H3,(H,21,22)/t10-/m1/s1
InChIKeyOXSCPIUNFHMKET-SNVBAGLBSA-N
MW302.32 g/mol
LogP4.43
Rot. Bonds2

About (4R)-6-[3-(difluoromethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-6-[3-(difluoromethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121277887) has the molecular formula C17H16F2N2O and a molecular weight of 302.32 g/mol. Its IUPAC name is (4R)-6-[3-(difluoromethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-6-[3-(difluoromethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121277887
Molecular FormulaC17H16F2N2O
Molecular Weight302.32 g/mol
Exact Mass302.12
IUPAC Name(4R)-6-[3-(difluoromethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3cccc(C(F)F)c3)c2N1
InChIInChI=1S/C17H16F2N2O/c1-10-8-15(22)21-14-7-3-6-13(16(14)20-10)11-4-2-5-12(9-11)17(18)19/h2-7,9-10,17,20H,8H2,1H3,(H,21,22)/t10-/m1/s1
InChIKeyOXSCPIUNFHMKET-SNVBAGLBSA-N
XLogP4.43
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-[3-(difluoromethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-6-[3-(difluoromethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121277887) is (4R)-6-[3-(difluoromethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-6-[3-(difluoromethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-6-[3-(difluoromethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2cccc(-c3cccc(C(F)F)c3)c2N1.
What is the InChIKey of (4R)-6-[3-(difluoromethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is OXSCPIUNFHMKET-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16F2N2O/c1-10-8-15(22)21-14-7-3-6-13(16(14)20-10)11-4-2-5-12(9-11)17(18)19/h2-7,9-10,17,20H,8H2,1H3,(H,21,22)/t10-/m1/s1.
What are the key properties of (4R)-6-[3-(difluoromethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-6-[3-(difluoromethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 302.32 g/mol, XLogP of 4.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[3-(difluoromethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121277887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).