2-(2-chloro-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)-N-cyclopropylacetamide

C18H20ClN3O3 — CID 50829723

IUPAC2-(2-chloro-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)-N-cyclopropylacetamide
SMILESO=C(CN1C(=O)C2CCCCN2C(=O)c2cc(Cl)ccc21)NC1CC1
InChIInChI=1S/C18H20ClN3O3/c19-11-4-7-14-13(9-11)17(24)21-8-2-1-3-15(21)18(25)22(14)10-16(23)20-12-5-6-12/h4,7,9,12,15H,1-3,5-6,8,10H2,(H,20,23)
InChIKeyWLNMLRMVHMRDBH-UHFFFAOYSA-N
MW361.83 g/mol
LogP1.96
Rot. Bonds3

About 2-(2-chloro-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)-N-cyclopropylacetamide

2-(2-chloro-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)-N-cyclopropylacetamide (PubChem CID 50829723) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is 2-(2-chloro-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-(2-chloro-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)-N-cyclopropylacetamide
PubChem CID50829723
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name2-(2-chloro-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)-N-cyclopropylacetamide
SMILESO=C(CN1C(=O)C2CCCCN2C(=O)c2cc(Cl)ccc21)NC1CC1
InChIInChI=1S/C18H20ClN3O3/c19-11-4-7-14-13(9-11)17(24)21-8-2-1-3-15(21)18(25)22(14)10-16(23)20-12-5-6-12/h4,7,9,12,15H,1-3,5-6,8,10H2,(H,20,23)
InChIKeyWLNMLRMVHMRDBH-UHFFFAOYSA-N
XLogP1.96
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-chloro-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)-N-cyclopropylacetamide with MolForge

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Related Compounds

N-cycloheptyl-2-(6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)acetamide
CID 44777353
2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-cyclohexylacetamide
CID 113201443
2-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(5-chloro-2-hydroxyphenyl)acetamide
CID 71692293
2-[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 46960144
methyl 2-(3-chloro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)acetate
CID 50794266
N-cyclooctyl-2-[6-oxo-3-(pyrrolidine-1-carbonyl)-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetamide
CID 22578624
2-[(6aR)-6-oxo-3-pyrrolidin-1-ylsulfonyl-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]-N-cycloheptylacetamide
CID 95074687
5-[2-(cyclopentylamino)-2-oxoethyl]-N,N-diethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 53029960
2-chloro-5-[[(2R,3R,4S,5R)-4-hexadecoxy-3,5,6-trihydroxyoxan-2-yl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 101100046
(6aS)-5-[2-(cyclohexylamino)-2-oxoethyl]-N,N-diethyl-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxaline-3-carboxamide
CID 92752128
2-(2-fluoro-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 53200573
N-cycloheptyl-2-[3-(diethylsulfamoyl)-6-oxo-7,8,9,10-tetrahydro-6aH-pyrido[1,2-a]quinoxalin-5-yl]acetamide
CID 53088493

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)-N-cyclopropylacetamide?
The IUPAC name of 2-(2-chloro-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)-N-cyclopropylacetamide (CID 50829723) is 2-(2-chloro-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)-N-cyclopropylacetamide.
What is the SMILES notation for 2-(2-chloro-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)-N-cyclopropylacetamide?
The canonical SMILES for 2-(2-chloro-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)-N-cyclopropylacetamide is O=C(CN1C(=O)C2CCCCN2C(=O)c2cc(Cl)ccc21)NC1CC1.
What is the InChIKey of 2-(2-chloro-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)-N-cyclopropylacetamide?
The InChIKey is WLNMLRMVHMRDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c19-11-4-7-14-13(9-11)17(24)21-8-2-1-3-15(21)18(25)22(14)10-16(23)20-12-5-6-12/h4,7,9,12,15H,1-3,5-6,8,10H2,(H,20,23).
What are the key properties of 2-(2-chloro-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)-N-cyclopropylacetamide?
2-(2-chloro-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)-N-cyclopropylacetamide has a molecular weight of 361.83 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6,12-dioxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-5-yl)-N-cyclopropylacetamide is sourced from PubChem (CID 50829723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).