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

C22H22ClN3O3 — CID 15959210

IUPAC7b-butyl-N-(2-carbamoylphenyl)-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide
SMILESCCCCC12CC1(C(=O)Nc1ccccc1C(N)=O)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C22H22ClN3O3/c1-2-3-10-21-12-22(21,20(29)26-17-9-8-13(23)11-15(17)21)19(28)25-16-7-5-4-6-14(16)18(24)27/h4-9,11H,2-3,10,12H2,1H3,(H2,24,27)(H,25,28)(H,26,29)
InChIKeyHXVDIINIFFRSGI-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.85
Rot. Bonds6

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

7b-butyl-N-(2-carbamoylphenyl)-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide (PubChem CID 15959210) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 7b-butyl-N-(2-carbamoylphenyl)-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide.

Molecular Properties

Compound Name7b-butyl-N-(2-carbamoylphenyl)-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide
PubChem CID15959210
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name7b-butyl-N-(2-carbamoylphenyl)-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide
SMILESCCCCC12CC1(C(=O)Nc1ccccc1C(N)=O)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C22H22ClN3O3/c1-2-3-10-21-12-22(21,20(29)26-17-9-8-13(23)11-15(17)21)19(28)25-16-7-5-4-6-14(16)18(24)27/h4-9,11H,2-3,10,12H2,1H3,(H2,24,27)(H,25,28)(H,26,29)
InChIKeyHXVDIINIFFRSGI-UHFFFAOYSA-N
XLogP3.85
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7b-butyl-N-(2-carbamoylphenyl)-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide?
The IUPAC name of 7b-butyl-N-(2-carbamoylphenyl)-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide (CID 15959210) is 7b-butyl-N-(2-carbamoylphenyl)-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide.
What is the SMILES notation for 7b-butyl-N-(2-carbamoylphenyl)-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide?
The canonical SMILES for 7b-butyl-N-(2-carbamoylphenyl)-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide is CCCCC12CC1(C(=O)Nc1ccccc1C(N)=O)C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of 7b-butyl-N-(2-carbamoylphenyl)-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide?
The InChIKey is HXVDIINIFFRSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-2-3-10-21-12-22(21,20(29)26-17-9-8-13(23)11-15(17)21)19(28)25-16-7-5-4-6-14(16)18(24)27/h4-9,11H,2-3,10,12H2,1H3,(H2,24,27)(H,25,28)(H,26,29).
What are the key properties of 7b-butyl-N-(2-carbamoylphenyl)-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide?
7b-butyl-N-(2-carbamoylphenyl)-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7b-butyl-N-(2-carbamoylphenyl)-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide is sourced from PubChem (CID 15959210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).