[(3R)-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate

C18H15ClN2O3 — CID 40536221

IUPAC[(3R)-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate
SMILESCC(=O)O[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C18H15ClN2O3/c1-11(22)24-17-18(23)21(2)15-9-8-13(19)10-14(15)16(20-17)12-6-4-3-5-7-12/h3-10,17H,1-2H3/t17-/m1/s1
InChIKeyPTWWAHZQIATUFG-QGZVFWFLSA-N
MW342.78 g/mol
LogP3.04
Rot. Bonds2

About [(3R)-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate

[(3R)-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate (PubChem CID 40536221) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is [(3R)-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate
PubChem CID40536221
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name[(3R)-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate
SMILESCC(=O)O[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C18H15ClN2O3/c1-11(22)24-17-18(23)21(2)15-9-8-13(19)10-14(15)16(20-17)12-6-4-3-5-7-12/h3-10,17H,1-2H3/t17-/m1/s1
InChIKeyPTWWAHZQIATUFG-QGZVFWFLSA-N
XLogP3.04
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diazepam
CID 3016
Flurazepam
CID 3393
Oxazepam
CID 4616
Lormetazepam
CID 13314
Ro 5-4864
CID 1688
Prazepam
CID 4890
Temazepam
CID 5391
Ethyl Loflazepate
CID 3299
Halazepam
CID 31640
Pinazepam
CID 40391
Fludiazepam
CID 3369
Flurazepam Hydrochloride
CID 14434

Frequently Asked Questions

What is the IUPAC name of [(3R)-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate?
The IUPAC name of [(3R)-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate (CID 40536221) is [(3R)-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate.
What is the SMILES notation for [(3R)-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate?
The canonical SMILES for [(3R)-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate is CC(=O)O[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O.
What is the InChIKey of [(3R)-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate?
The InChIKey is PTWWAHZQIATUFG-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-11(22)24-17-18(23)21(2)15-9-8-13(19)10-14(15)16(20-17)12-6-4-3-5-7-12/h3-10,17H,1-2H3/t17-/m1/s1.
What are the key properties of [(3R)-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate?
[(3R)-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate has a molecular weight of 342.78 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate is sourced from PubChem (CID 40536221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).