(3S)-7-bromo-6-chloro-5-(3-fluoro-2-pyridinyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one

C15H10BrClFN3O — CID 157138722

IUPAC(3S)-7-bromo-6-chloro-5-(3-fluoro-2-pyridinyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESC[C@@H]1N=C(c2ncccc2F)c2c(ccc(Br)c2Cl)NC1=O
InChIInChI=1S/C15H10BrClFN3O/c1-7-15(22)21-10-5-4-8(16)12(17)11(10)14(20-7)13-9(18)3-2-6-19-13/h2-7H,1H3,(H,21,22)/t7-/m0/s1
InChIKeyAJXZSEHHDNTZTD-ZETCQYMHSA-N
MW382.62 g/mol
LogP3.81
Rot. Bonds1

About (3S)-7-bromo-6-chloro-5-(3-fluoro-2-pyridinyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-7-bromo-6-chloro-5-(3-fluoro-2-pyridinyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 157138722) has the molecular formula C15H10BrClFN3O and a molecular weight of 382.62 g/mol. Its IUPAC name is (3S)-7-bromo-6-chloro-5-(3-fluoro-2-pyridinyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-7-bromo-6-chloro-5-(3-fluoro-2-pyridinyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID157138722
Molecular FormulaC15H10BrClFN3O
Molecular Weight382.62 g/mol
Exact Mass380.97
IUPAC Name(3S)-7-bromo-6-chloro-5-(3-fluoro-2-pyridinyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESC[C@@H]1N=C(c2ncccc2F)c2c(ccc(Br)c2Cl)NC1=O
InChIInChI=1S/C15H10BrClFN3O/c1-7-15(22)21-10-5-4-8(16)12(17)11(10)14(20-7)13-9(18)3-2-6-19-13/h2-7H,1H3,(H,21,22)/t7-/m0/s1
InChIKeyAJXZSEHHDNTZTD-ZETCQYMHSA-N
XLogP3.81
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.62
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-bromo-6-chloro-5-(3-fluoro-2-pyridinyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-7-bromo-6-chloro-5-(3-fluoro-2-pyridinyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 157138722) is (3S)-7-bromo-6-chloro-5-(3-fluoro-2-pyridinyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-7-bromo-6-chloro-5-(3-fluoro-2-pyridinyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-7-bromo-6-chloro-5-(3-fluoro-2-pyridinyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one is C[C@@H]1N=C(c2ncccc2F)c2c(ccc(Br)c2Cl)NC1=O.
What is the InChIKey of (3S)-7-bromo-6-chloro-5-(3-fluoro-2-pyridinyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is AJXZSEHHDNTZTD-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H10BrClFN3O/c1-7-15(22)21-10-5-4-8(16)12(17)11(10)14(20-7)13-9(18)3-2-6-19-13/h2-7H,1H3,(H,21,22)/t7-/m0/s1.
What are the key properties of (3S)-7-bromo-6-chloro-5-(3-fluoro-2-pyridinyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
(3S)-7-bromo-6-chloro-5-(3-fluoro-2-pyridinyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 382.62 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-bromo-6-chloro-5-(3-fluoro-2-pyridinyl)-3-methyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 157138722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).