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

C17H15ClN2O2 — CID 30157

IUPAC7-chloro-5-ethoxy-1-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCCOC1=NCC(=O)N(c2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C17H15ClN2O2/c1-2-22-17-14-10-12(18)8-9-15(14)20(16(21)11-19-17)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3
InChIKeyBONVKFPMYTYOLD-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.80
Rot. Bonds2

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

7-chloro-5-ethoxy-1-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 30157) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is 7-chloro-5-ethoxy-1-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-ethoxy-1-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID30157
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name7-chloro-5-ethoxy-1-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCCOC1=NCC(=O)N(c2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C17H15ClN2O2/c1-2-22-17-14-10-12(18)8-9-15(14)20(16(21)11-19-17)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3
InChIKeyBONVKFPMYTYOLD-UHFFFAOYSA-N
XLogP3.80
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3H-1,4-Benzodiazepin-2(1H)-one, 7-chloro-5-ethoxy-1-ethyl-
CID 30130
3H-1,4-Benzodiazepin-2(1H)-one, 7-chloro-5-ethoxy-1-methyl-
CID 30156
2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-chloro-5-methoxy-1-methyl-
CID 209797
2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-7-chloro-1-methyl-5-propoxy-
CID 213817
7-Chloro-5-methoxy-5-phenyl-1,5-dihydro-2H-1,4-benzodiazepin-2-one
CID 3046344
2H-1,4-Benzodiazepin-2-one, 1,5-dihydro-7-chloro-5-methoxy-1-methyl-5-phenyl-
CID 3046727
7-Chloro-1-methyl-5-(1-trifluoromethylethoxy)-3H-1,4-benzodiazepin-2(1H)-one
CID 44191
3H-1,4-Benzodiazepin-2(1H)-one, 7-chloro-1-methyl-5-(2-propynyloxy)-
CID 44192
3H-1,4-Benzodiazepin-2(1H)-one, 7-chloro-5-(o-fluorophenoxy)-1-methyl-
CID 44193
3H-1,4-Benzodiazepin-2(1H)-one, 8-chloro-5-ethoxy-1-methyl-
CID 44194
(3R)-7-chloro-5-phenyl-3-(phenylmethoxymethyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 15614841
7-Chloro-1,3-dihydro-5-(4-methoxyphenyl)-1-methyl-2H-1,4-benzodiazepin-2-one
CID 3085818

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-ethoxy-1-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-ethoxy-1-phenyl-3H-1,4-benzodiazepin-2-one (CID 30157) is 7-chloro-5-ethoxy-1-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-ethoxy-1-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-ethoxy-1-phenyl-3H-1,4-benzodiazepin-2-one is CCOC1=NCC(=O)N(c2ccccc2)c2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-5-ethoxy-1-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is BONVKFPMYTYOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c1-2-22-17-14-10-12(18)8-9-15(14)20(16(21)11-19-17)13-6-4-3-5-7-13/h3-10H,2,11H2,1H3.
What are the key properties of 7-chloro-5-ethoxy-1-phenyl-3H-1,4-benzodiazepin-2-one?
7-chloro-5-ethoxy-1-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 314.77 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-ethoxy-1-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 30157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).