[1-acetyl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-3-yl] acetate

C18H13Cl2N3O4 — CID 110180622

IUPAC[1-acetyl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-3-yl] acetate
SMILESCC(=O)OC1N=C(c2ccccc2Cl)c2nc(Cl)ccc2N(C(C)=O)C1=O
InChIInChI=1S/C18H13Cl2N3O4/c1-9(24)23-13-7-8-14(20)21-16(13)15(11-5-3-4-6-12(11)19)22-17(18(23)26)27-10(2)25/h3-8,17H,1-2H3
InChIKeyOGAHUEVSKIVFRF-UHFFFAOYSA-N
MW406.23 g/mol
LogP3.01
Rot. Bonds2

About [1-acetyl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-3-yl] acetate

[1-acetyl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-3-yl] acetate (PubChem CID 110180622) has the molecular formula C18H13Cl2N3O4 and a molecular weight of 406.23 g/mol. Its IUPAC name is [1-acetyl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-3-yl] acetate.

Molecular Properties

Compound Name[1-acetyl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-3-yl] acetate
PubChem CID110180622
Molecular FormulaC18H13Cl2N3O4
Molecular Weight406.23 g/mol
Exact Mass405.03
IUPAC Name[1-acetyl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-3-yl] acetate
SMILESCC(=O)OC1N=C(c2ccccc2Cl)c2nc(Cl)ccc2N(C(C)=O)C1=O
InChIInChI=1S/C18H13Cl2N3O4/c1-9(24)23-13-7-8-14(20)21-16(13)15(11-5-3-4-6-12(11)19)22-17(18(23)26)27-10(2)25/h3-8,17H,1-2H3
InChIKeyOGAHUEVSKIVFRF-UHFFFAOYSA-N
XLogP3.01
TPSA88.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-5-(2-chlorophenyl)-3-methoxy-1-methyl-3H-pyrido[3,2-e][1,4]diazepin-2-one
CID 110180900
7-chloro-5-(2-chlorophenyl)-3-hydroxy-1-methyl-3H-pyrido[3,2-e][1,4]diazepin-2-one
CID 110181061
[8-chloro-6-(2-chlorophenyl)-2-ethyl-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate
CID 21413393
[(3R)-7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate
CID 40536221
[8-chloro-6-(2-chlorophenyl)-2-(methylcarbamoyl)-4H-[1,2,4]triazolo[1,5-a][1,4]benzodiazepin-4-yl] acetate
CID 21413400
[7-bromo-5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl] acetate
CID 630731
7-chloro-5-(2-chlorophenyl)-1-(methoxymethyl)-3H-pyrido[3,2-e][1,4]diazepin-2-one
CID 110181173
[(3R)-7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate
CID 1390206
[(3S)-7-bromo-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl] acetate
CID 1390205
7-chloro-5-(2-chlorophenyl)-1-prop-2-ynyl-3H-pyrido[3,2-e][1,4]diazepin-2-one
CID 110181149
7-chloro-N-ethyl-5-(2-fluorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepine-1-carboxamide
CID 110180901
3-anilino-7-chloro-5-(2-chlorophenyl)-1,3-dihydropyrido[3,2-e][1,4]diazepin-2-one
CID 110181348

Frequently Asked Questions

What is the IUPAC name of [1-acetyl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-3-yl] acetate?
The IUPAC name of [1-acetyl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-3-yl] acetate (CID 110180622) is [1-acetyl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-3-yl] acetate.
What is the SMILES notation for [1-acetyl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-3-yl] acetate?
The canonical SMILES for [1-acetyl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-3-yl] acetate is CC(=O)OC1N=C(c2ccccc2Cl)c2nc(Cl)ccc2N(C(C)=O)C1=O.
What is the InChIKey of [1-acetyl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-3-yl] acetate?
The InChIKey is OGAHUEVSKIVFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O4/c1-9(24)23-13-7-8-14(20)21-16(13)15(11-5-3-4-6-12(11)19)22-17(18(23)26)27-10(2)25/h3-8,17H,1-2H3.
What are the key properties of [1-acetyl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-3-yl] acetate?
[1-acetyl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-3-yl] acetate has a molecular weight of 406.23 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyl-7-chloro-5-(2-chlorophenyl)-2-oxo-3H-pyrido[3,2-e][1,4]diazepin-3-yl] acetate is sourced from PubChem (CID 110180622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).