(4S)-7-chloro-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one

C11H13ClN2O — CID 15266163

IUPAC(4S)-7-chloro-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one
SMILESC[C@H]1CC(=O)N(C)c2ccc(Cl)cc2N1
InChIInChI=1S/C11H13ClN2O/c1-7-5-11(15)14(2)10-4-3-8(12)6-9(10)13-7/h3-4,6-7,13H,5H2,1-2H3/t7-/m0/s1
InChIKeyGJPFMWARYHGVAC-ZETCQYMHSA-N
MW224.69 g/mol
LogP2.51
Rot. Bonds

About (4S)-7-chloro-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one

(4S)-7-chloro-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one (PubChem CID 15266163) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is (4S)-7-chloro-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4S)-7-chloro-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one
PubChem CID15266163
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name(4S)-7-chloro-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one
SMILESC[C@H]1CC(=O)N(C)c2ccc(Cl)cc2N1
InChIInChI=1S/C11H13ClN2O/c1-7-5-11(15)14(2)10-4-3-8(12)6-9(10)13-7/h3-4,6-7,13H,5H2,1-2H3/t7-/m0/s1
InChIKeyGJPFMWARYHGVAC-ZETCQYMHSA-N
XLogP2.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-7-chloro-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one?
The IUPAC name of (4S)-7-chloro-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one (CID 15266163) is (4S)-7-chloro-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4S)-7-chloro-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4S)-7-chloro-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one is C[C@H]1CC(=O)N(C)c2ccc(Cl)cc2N1.
What is the InChIKey of (4S)-7-chloro-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one?
The InChIKey is GJPFMWARYHGVAC-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-7-5-11(15)14(2)10-4-3-8(12)6-9(10)13-7/h3-4,6-7,13H,5H2,1-2H3/t7-/m0/s1.
What are the key properties of (4S)-7-chloro-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one?
(4S)-7-chloro-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one has a molecular weight of 224.69 g/mol, XLogP of 2.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-chloro-1,4-dimethyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 15266163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).