7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione

C16H13ClN2O2 — CID 2789

IUPAC7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione
SMILESCN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyCXOXHMZGEKVPMT-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.37
Rot. Bonds1

About 7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione

7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione (PubChem CID 2789) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione
PubChem CID2789
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione
SMILESCN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyCXOXHMZGEKVPMT-UHFFFAOYSA-N
XLogP3.37
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Desmethylclobazam
CID 89657
Arfendazam
CID 65803
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]butanamide
CID 1253256
1-Dimethylaminopropyl-3-methyl-6-chloroquinoxaline-2(1H)-one
CID 128123
7-Chloro-1-ethyl-5-phenyl-1H-1,5-benzodiazepine-2,4(3H,5H)-dione
CID 211115
1H-1,5-Benzodiazepine-2,4(3H,5H)-dione, 1-acetyl-7-chloro-5-phenyl-
CID 212129
1H-1,5-Benzodiazepine-2,4(3H,5H)-dione, 7-chloro-5-phenyl-1-propionyl-
CID 212130
1H-1,5-Benzodiazepine-1-carboxaldehyde, 2,3,4,5-tetrahydro-7-chloro-2,4-dioxo-5-phenyl-
CID 218261
8-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
CID 71709
N-(3,4-dichlorophenyl)-N'-methyl-N'-phenylpropanediamide
CID 1490662
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]propanamide
CID 935049
(3E)-3-(butylaminomethylene)-7-chloro-5-phenyl-1H-1,5-benzodiazepine-2,4-dione
CID 53319968

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione (CID 2789) is 7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione is CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione?
The InChIKey is CXOXHMZGEKVPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of 7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione?
7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 300.75 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-methyl-5-phenyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 2789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).