7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one

C17H15ClN2O — CID 623112

IUPAC7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C17H15ClN2O/c1-2-20-15-9-8-13(18)10-14(15)17(19-11-16(20)21)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyPMOYAPWQLZTKJB-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.54
Rot. Bonds2

About 7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one

7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 623112) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is 7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID623112
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC Name7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C17H15ClN2O/c1-2-20-15-9-8-13(18)10-14(15)17(19-11-16(20)21)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyPMOYAPWQLZTKJB-UHFFFAOYSA-N
XLogP3.54
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 23018
7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one
CID 76974323
2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)ethyl-trimethylazanium chloride
CID 175667528
7-chloro-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 50852055
7-chloro-1-(cyclobutylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 154138660
7-chloro-5-phenyl-1-(2-piperidin-1-ylethyl)-3H-1,4-benzodiazepin-2-one
CID 13997
7-chloro-1-(2-hydroxy-3-methoxypropyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 172750208
1-acetyl-7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570847
7-chloro-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 4053468
8-chloro-6-phenyl-1-propyl-3,4-dihydro-1,5-benzodiazocin-2-one
CID 620747
7-chloro-5-phenyl-1-(1-phenylethyl)-3H-1,4-benzodiazepin-2-one
CID 5252241
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene
CID 174861509

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 623112) is 7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one is CCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is PMOYAPWQLZTKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c1-2-20-15-9-8-13(18)10-14(15)17(19-11-16(20)21)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3.
What are the key properties of 7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 298.77 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 623112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).