(4R)-6-(3-chloro-4-fluorophenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C16H14ClFN2O — CID 121278097

IUPAC(4R)-6-(3-chloro-4-fluorophenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3ccc(F)c(Cl)c3)c2N1
InChIInChI=1S/C16H14ClFN2O/c1-9-7-15(21)20-14-4-2-3-11(16(14)19-9)10-5-6-13(18)12(17)8-10/h2-6,8-9,19H,7H2,1H3,(H,20,21)/t9-/m1/s1
InChIKeyDUTQOCITMGFJPY-SECBINFHSA-N
MW304.75 g/mol
LogP4.29
Rot. Bonds1

About (4R)-6-(3-chloro-4-fluorophenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-6-(3-chloro-4-fluorophenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 121278097) has the molecular formula C16H14ClFN2O and a molecular weight of 304.75 g/mol. Its IUPAC name is (4R)-6-(3-chloro-4-fluorophenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-6-(3-chloro-4-fluorophenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID121278097
Molecular FormulaC16H14ClFN2O
Molecular Weight304.75 g/mol
Exact Mass304.08
IUPAC Name(4R)-6-(3-chloro-4-fluorophenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3ccc(F)c(Cl)c3)c2N1
InChIInChI=1S/C16H14ClFN2O/c1-9-7-15(21)20-14-4-2-3-11(16(14)19-9)10-5-6-13(18)12(17)8-10/h2-6,8-9,19H,7H2,1H3,(H,20,21)/t9-/m1/s1
InChIKeyDUTQOCITMGFJPY-SECBINFHSA-N
XLogP4.29
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-(3-chloro-4-fluorophenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-6-(3-chloro-4-fluorophenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 121278097) is (4R)-6-(3-chloro-4-fluorophenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-6-(3-chloro-4-fluorophenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-6-(3-chloro-4-fluorophenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2cccc(-c3ccc(F)c(Cl)c3)c2N1.
What is the InChIKey of (4R)-6-(3-chloro-4-fluorophenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is DUTQOCITMGFJPY-SECBINFHSA-N. The full InChI is InChI=1S/C16H14ClFN2O/c1-9-7-15(21)20-14-4-2-3-11(16(14)19-9)10-5-6-13(18)12(17)8-10/h2-6,8-9,19H,7H2,1H3,(H,20,21)/t9-/m1/s1.
What are the key properties of (4R)-6-(3-chloro-4-fluorophenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-6-(3-chloro-4-fluorophenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 304.75 g/mol, XLogP of 4.29, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(3-chloro-4-fluorophenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 121278097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).