2,9-dichloro-11-(2-chloroacetyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

C14H8Cl3N3O2 — CID 22156724

IUPAC2,9-dichloro-11-(2-chloroacetyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2ccc(Cl)nc2N(C(=O)CCl)c2cc(Cl)ccc21
InChIInChI=1S/C14H8Cl3N3O2/c15-6-12(21)20-10-5-7(16)1-2-8(10)14(22)18-9-3-4-11(17)19-13(9)20/h1-5H,6H2,(H,18,22)
InChIKeyHIHBNBWENCCFHS-UHFFFAOYSA-N
MW356.60 g/mol
LogP3.86
Rot. Bonds1

About 2,9-dichloro-11-(2-chloroacetyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

2,9-dichloro-11-(2-chloroacetyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 22156724) has the molecular formula C14H8Cl3N3O2 and a molecular weight of 356.60 g/mol. Its IUPAC name is 2,9-dichloro-11-(2-chloroacetyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2,9-dichloro-11-(2-chloroacetyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID22156724
Molecular FormulaC14H8Cl3N3O2
Molecular Weight356.60 g/mol
Exact Mass354.97
IUPAC Name2,9-dichloro-11-(2-chloroacetyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESO=C1Nc2ccc(Cl)nc2N(C(=O)CCl)c2cc(Cl)ccc21
InChIInChI=1S/C14H8Cl3N3O2/c15-6-12(21)20-10-5-7(16)1-2-8(10)14(22)18-9-3-4-11(17)19-13(9)20/h1-5H,6H2,(H,18,22)
InChIKeyHIHBNBWENCCFHS-UHFFFAOYSA-N
XLogP3.86
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.60
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

11-[6-(azepan-1-yl)hexanoyl]-9-chloro-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 70384090
2-chloro-1-(3,8-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone;3,8-dichloro-6,11-dihydro-5H-benzo[b][1]benzazepine
CID 157070910
9-chloro-11-[2-[2-[[ethyl(methyl)amino]methyl]azepan-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 70357673
[2-(3-chloro-6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)-2-oxoethyl]-bis(2-hydroxyethyl)-methylazanium iodide
CID 110168866
3-chloro-11-(pyrimidine-2-carbonyl)-5H-benzo[b][1,4]benzodiazepin-6-one
CID 167985718
2-chloro-1-(2-chlorophenoxazin-10-yl)ethanone
CID 10803696
3-chloro-11-[2-[2,3-dihydroxypropyl(methyl)amino]acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 110194063
10-(2-chloroacetyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
CID 19804218
9-chloro-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
CID 13445632
8-chloro-11-(3-pyrrolidin-1-ylpropanoyl)-5H-benzo[b][1,4]benzodiazepin-6-one
CID 12834687
3-chloro-11-[6-[3-(diethylamino)propylamino]hexanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one;dihydrate;dihydrochloride
CID 110168917
2-(9-chloro-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-3-yl)-2-methylpropanoic acid
CID 69219483

Frequently Asked Questions

What is the IUPAC name of 2,9-dichloro-11-(2-chloroacetyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2,9-dichloro-11-(2-chloroacetyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 22156724) is 2,9-dichloro-11-(2-chloroacetyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2,9-dichloro-11-(2-chloroacetyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2,9-dichloro-11-(2-chloroacetyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is O=C1Nc2ccc(Cl)nc2N(C(=O)CCl)c2cc(Cl)ccc21.
What is the InChIKey of 2,9-dichloro-11-(2-chloroacetyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is HIHBNBWENCCFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl3N3O2/c15-6-12(21)20-10-5-7(16)1-2-8(10)14(22)18-9-3-4-11(17)19-13(9)20/h1-5H,6H2,(H,18,22).
What are the key properties of 2,9-dichloro-11-(2-chloroacetyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
2,9-dichloro-11-(2-chloroacetyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 356.60 g/mol, XLogP of 3.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dichloro-11-(2-chloroacetyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 22156724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).