ethyl (3R)-7-chloro-1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepine-3-carboxylate

C20H19ClN2O3 — CID 101225740

IUPACethyl (3R)-7-chloro-1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepine-3-carboxylate
SMILESCCOC(=O)[C@]1(C)N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C20H19ClN2O3/c1-4-26-19(25)20(2)18(24)23(3)16-11-10-14(21)12-15(16)17(22-20)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3/t20-/m1/s1
InChIKeySALBXXAKADBZQL-HXUWFJFHSA-N
MW370.84 g/mol
LogP3.48
Rot. Bonds3

About ethyl (3R)-7-chloro-1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepine-3-carboxylate

ethyl (3R)-7-chloro-1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepine-3-carboxylate (PubChem CID 101225740) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is ethyl (3R)-7-chloro-1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-7-chloro-1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepine-3-carboxylate
PubChem CID101225740
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Nameethyl (3R)-7-chloro-1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepine-3-carboxylate
SMILESCCOC(=O)[C@]1(C)N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C20H19ClN2O3/c1-4-26-19(25)20(2)18(24)23(3)16-11-10-14(21)12-15(16)17(22-20)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3/t20-/m1/s1
InChIKeySALBXXAKADBZQL-HXUWFJFHSA-N
XLogP3.48
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-7-chloro-1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepine-3-carboxylate?
The IUPAC name of ethyl (3R)-7-chloro-1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepine-3-carboxylate (CID 101225740) is ethyl (3R)-7-chloro-1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-7-chloro-1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepine-3-carboxylate?
The canonical SMILES for ethyl (3R)-7-chloro-1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepine-3-carboxylate is CCOC(=O)[C@]1(C)N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O.
What is the InChIKey of ethyl (3R)-7-chloro-1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepine-3-carboxylate?
The InChIKey is SALBXXAKADBZQL-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-4-26-19(25)20(2)18(24)23(3)16-11-10-14(21)12-15(16)17(22-20)13-8-6-5-7-9-13/h5-12H,4H2,1-3H3/t20-/m1/s1.
What are the key properties of ethyl (3R)-7-chloro-1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepine-3-carboxylate?
ethyl (3R)-7-chloro-1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepine-3-carboxylate has a molecular weight of 370.84 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-7-chloro-1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepine-3-carboxylate is sourced from PubChem (CID 101225740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).