(3R)-7-bromo-6-chloro-5-(2-fluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one

C16H11BrClFN2O — CID 175857059

IUPAC(3R)-7-bromo-6-chloro-5-(2-fluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESC[C@H]1N=C(c2ccccc2F)c2c(ccc(Br)c2Cl)NC1=O
InChIInChI=1S/C16H11BrClFN2O/c1-8-16(22)21-12-7-6-10(17)14(18)13(12)15(20-8)9-4-2-3-5-11(9)19/h2-8H,1H3,(H,21,22)/t8-/m1/s1
InChIKeyLBJHBDUHMIGCFC-MRVPVSSYSA-N
MW381.63 g/mol
LogP4.42
Rot. Bonds1

About (3R)-7-bromo-6-chloro-5-(2-fluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3R)-7-bromo-6-chloro-5-(2-fluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 175857059) has the molecular formula C16H11BrClFN2O and a molecular weight of 381.63 g/mol. Its IUPAC name is (3R)-7-bromo-6-chloro-5-(2-fluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3R)-7-bromo-6-chloro-5-(2-fluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID175857059
Molecular FormulaC16H11BrClFN2O
Molecular Weight381.63 g/mol
Exact Mass379.97
IUPAC Name(3R)-7-bromo-6-chloro-5-(2-fluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESC[C@H]1N=C(c2ccccc2F)c2c(ccc(Br)c2Cl)NC1=O
InChIInChI=1S/C16H11BrClFN2O/c1-8-16(22)21-12-7-6-10(17)14(18)13(12)15(20-8)9-4-2-3-5-11(9)19/h2-8H,1H3,(H,21,22)/t8-/m1/s1
InChIKeyLBJHBDUHMIGCFC-MRVPVSSYSA-N
XLogP4.42
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.63
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-bromo-6-chloro-5-(2-fluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3R)-7-bromo-6-chloro-5-(2-fluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 175857059) is (3R)-7-bromo-6-chloro-5-(2-fluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3R)-7-bromo-6-chloro-5-(2-fluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3R)-7-bromo-6-chloro-5-(2-fluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one is C[C@H]1N=C(c2ccccc2F)c2c(ccc(Br)c2Cl)NC1=O.
What is the InChIKey of (3R)-7-bromo-6-chloro-5-(2-fluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is LBJHBDUHMIGCFC-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H11BrClFN2O/c1-8-16(22)21-12-7-6-10(17)14(18)13(12)15(20-8)9-4-2-3-5-11(9)19/h2-8H,1H3,(H,21,22)/t8-/m1/s1.
What are the key properties of (3R)-7-bromo-6-chloro-5-(2-fluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3R)-7-bromo-6-chloro-5-(2-fluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 381.63 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-bromo-6-chloro-5-(2-fluorophenyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 175857059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).