2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one

C17H18ClN3O — CID 14396

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IUPAC2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCN(C)CCN1C(=O)c2ccccc2Nc2cc(Cl)ccc21
InChIInChI=1S/C17H18ClN3O/c1-20(2)9-10-21-16-8-7-12(18)11-15(16)19-14-6-4-3-5-13(14)17(21)22/h3-8,11,19H,9-10H2,1-2H3
InChIKeyIDWVKNARDDZONS-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.61
Rot. Bonds3

About 2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one

2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 14396) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is 2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID14396
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCN(C)CCN1C(=O)c2ccccc2Nc2cc(Cl)ccc21
InChIInChI=1S/C17H18ClN3O/c1-20(2)9-10-21-16-8-7-12(18)11-15(16)19-14-6-4-3-5-13(14)17(21)22/h3-8,11,19H,9-10H2,1-2H3
InChIKeyIDWVKNARDDZONS-UHFFFAOYSA-N
XLogP3.61
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Dibenzepin
CID 9419
Dibenzepin Hydrochloride
CID 443945
U 17660
CID 26008
5,10-Dihydro-11H-dibenzo(b,e)(1,4)diazepin-11-one
CID 201327
Acetamide, 2-(acetylamino)-N-(2-benzoyl-4-chlorophenyl)-
CID 200017
8-chloro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
CID 3653116
2-amino-N-(3-chlorophenyl)benzamide
CID 720859
2-amino-N-(4-chlorophenyl)benzamide
CID 670472
N-(2-Benzoyl-4-chlorophenyl)-N-methylglycinamide
CID 12746775
10-benzyl-8-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
CID 145946092
N,N-Dimethyl-5,10-dihydro-11H-dibenzo(b,e)(1,4)diazepin-11-one
CID 453358
Avizafone
CID 71968

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one (CID 14396) is 2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one is CN(C)CCN1C(=O)c2ccccc2Nc2cc(Cl)ccc21.
What is the InChIKey of 2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is IDWVKNARDDZONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O/c1-20(2)9-10-21-16-8-7-12(18)11-15(16)19-14-6-4-3-5-13(14)17(21)22/h3-8,11,19H,9-10H2,1-2H3.
What are the key properties of 2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 315.80 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(dimethylamino)ethyl]-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 14396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).