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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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).