7b-butyl-6-chloro-N-(3-cyanophenyl)-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide

C22H20ClN3O2 — CID 15959209

IUPAC7b-butyl-6-chloro-N-(3-cyanophenyl)-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide
SMILESCCCCC12CC1(C(=O)Nc1cccc(C#N)c1)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C22H20ClN3O2/c1-2-3-9-21-13-22(21,19(27)25-16-6-4-5-14(10-16)12-24)20(28)26-18-8-7-15(23)11-17(18)21/h4-8,10-11H,2-3,9,13H2,1H3,(H,25,27)(H,26,28)
InChIKeyFPRZKGJHBUTBSJ-UHFFFAOYSA-N
MW393.87 g/mol
LogP4.62
Rot. Bonds5

About 7b-butyl-6-chloro-N-(3-cyanophenyl)-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide

7b-butyl-6-chloro-N-(3-cyanophenyl)-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide (PubChem CID 15959209) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 7b-butyl-6-chloro-N-(3-cyanophenyl)-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide.

Molecular Properties

Compound Name7b-butyl-6-chloro-N-(3-cyanophenyl)-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide
PubChem CID15959209
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name7b-butyl-6-chloro-N-(3-cyanophenyl)-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide
SMILESCCCCC12CC1(C(=O)Nc1cccc(C#N)c1)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C22H20ClN3O2/c1-2-3-9-21-13-22(21,19(27)25-16-6-4-5-14(10-16)12-24)20(28)26-18-8-7-15(23)11-17(18)21/h4-8,10-11H,2-3,9,13H2,1H3,(H,25,27)(H,26,28)
InChIKeyFPRZKGJHBUTBSJ-UHFFFAOYSA-N
XLogP4.62
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-N-(3-cyanophenyl)-1-N'-(2,5-dichlorophenyl)cyclopropane-1,1-dicarboxamide
CID 108983805
1-(aminomethyl)-N-(3-cyanophenyl)-4-methylcyclohexane-1-carboxamide
CID 115441349
N-(3-cyanophenyl)octanamide
CID 4958584
1-(4-chlorophenyl)-3-(3-cyanophenyl)urea
CID 721971
2-(4-chlorophenyl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 734703
4-butylsulfanyl-N-(3-cyanophenyl)butanamide
CID 43615804
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-(3-cyanophenyl)urea
CID 113214561
2-[[2-(3-cyanoanilino)-2-oxoethyl]-propylamino]-N-(2,4-dichlorophenyl)acetamide
CID 27246695
1-N-(3-chlorophenyl)-4-N-(3-cyanophenyl)benzene-1,4-dicarboxamide
CID 109049974
1-(3-cyanophenyl)-3-(2,4-dichlorophenyl)urea
CID 4251822
(2R)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(3-cyanophenyl)propanamide
CID 9389720
6-N-(3-chlorophenyl)-2-N-(3-cyanophenyl)pyridine-2,6-dicarboxamide
CID 109100844

Frequently Asked Questions

What is the IUPAC name of 7b-butyl-6-chloro-N-(3-cyanophenyl)-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide?
The IUPAC name of 7b-butyl-6-chloro-N-(3-cyanophenyl)-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide (CID 15959209) is 7b-butyl-6-chloro-N-(3-cyanophenyl)-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide.
What is the SMILES notation for 7b-butyl-6-chloro-N-(3-cyanophenyl)-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide?
The canonical SMILES for 7b-butyl-6-chloro-N-(3-cyanophenyl)-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide is CCCCC12CC1(C(=O)Nc1cccc(C#N)c1)C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of 7b-butyl-6-chloro-N-(3-cyanophenyl)-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide?
The InChIKey is FPRZKGJHBUTBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-2-3-9-21-13-22(21,19(27)25-16-6-4-5-14(10-16)12-24)20(28)26-18-8-7-15(23)11-17(18)21/h4-8,10-11H,2-3,9,13H2,1H3,(H,25,27)(H,26,28).
What are the key properties of 7b-butyl-6-chloro-N-(3-cyanophenyl)-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide?
7b-butyl-6-chloro-N-(3-cyanophenyl)-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide has a molecular weight of 393.87 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7b-butyl-6-chloro-N-(3-cyanophenyl)-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide is sourced from PubChem (CID 15959209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).