7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid

C16H11ClN2O3 — CID 2809

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IUPAC7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid
SMILESO=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)
InChIKeyXDDJGVMJFWAHJX-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.58
Rot. Bonds2

About 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid

7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid (PubChem CID 2809) has the molecular formula C16H11ClN2O3 and a molecular weight of 314.73 g/mol. Its IUPAC name is 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid.

Molecular Properties

Compound Name7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid
PubChem CID2809
Molecular FormulaC16H11ClN2O3
Molecular Weight314.73 g/mol
Exact Mass314.05
IUPAC Name7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid
SMILESO=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)
InChIKeyXDDJGVMJFWAHJX-UHFFFAOYSA-N
XLogP2.58
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Nordiazepam
CID 2997
Oxazepam
CID 4616
Lorazepam
CID 3958
Delorazepam
CID 17925
Desalkylflurazepam
CID 4540
Ethyl Loflazepate
CID 3299
Clorazepate Dipotassium
CID 167305
(+-)-Oxazepam acetate
CID 102697
(3S)-7-Chloro-3-isopropyl-5-phenyl-1,3-dihydrobenzo(e)(1,4)diazepin-2-one
CID 39762
Nortetrazepam
CID 166581
7-chloro-3-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
CID 38237
Clorazepate Monopotassium
CID 23691043

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid?
The IUPAC name of 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid (CID 2809) is 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid.
What is the SMILES notation for 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid?
The canonical SMILES for 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid is O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O.
What is the InChIKey of 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid?
The InChIKey is XDDJGVMJFWAHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22).
What are the key properties of 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid?
7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid has a molecular weight of 314.73 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylic acid is sourced from PubChem (CID 2809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).