7b-butyl-6-chloro-2-oxo-N-prop-2-enyl-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide

C18H21ClN2O2 — CID 15959199

IUPAC7b-butyl-6-chloro-2-oxo-N-prop-2-enyl-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide
SMILESC=CCNC(=O)C12CC1(CCCC)c1cc(Cl)ccc1NC2=O
InChIInChI=1S/C18H21ClN2O2/c1-3-5-8-17-11-18(17,15(22)20-9-4-2)16(23)21-14-7-6-12(19)10-13(14)17/h4,6-7,10H,2-3,5,8-9,11H2,1H3,(H,20,22)(H,21,23)
InChIKeyNAJDLTVBVFOJIO-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.41
Rot. Bonds6

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

7b-butyl-6-chloro-2-oxo-N-prop-2-enyl-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide (PubChem CID 15959199) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is 7b-butyl-6-chloro-2-oxo-N-prop-2-enyl-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide.

Molecular Properties

Compound Name7b-butyl-6-chloro-2-oxo-N-prop-2-enyl-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide
PubChem CID15959199
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name7b-butyl-6-chloro-2-oxo-N-prop-2-enyl-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide
SMILESC=CCNC(=O)C12CC1(CCCC)c1cc(Cl)ccc1NC2=O
InChIInChI=1S/C18H21ClN2O2/c1-3-5-8-17-11-18(17,15(22)20-9-4-2)16(23)21-14-7-6-12(19)10-13(14)17/h4,6-7,10H,2-3,5,8-9,11H2,1H3,(H,20,22)(H,21,23)
InChIKeyNAJDLTVBVFOJIO-UHFFFAOYSA-N
XLogP3.41
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7b-butyl-6-chloro-2-oxo-N-prop-2-enyl-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide?
The IUPAC name of 7b-butyl-6-chloro-2-oxo-N-prop-2-enyl-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide (CID 15959199) is 7b-butyl-6-chloro-2-oxo-N-prop-2-enyl-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide.
What is the SMILES notation for 7b-butyl-6-chloro-2-oxo-N-prop-2-enyl-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide?
The canonical SMILES for 7b-butyl-6-chloro-2-oxo-N-prop-2-enyl-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide is C=CCNC(=O)C12CC1(CCCC)c1cc(Cl)ccc1NC2=O.
What is the InChIKey of 7b-butyl-6-chloro-2-oxo-N-prop-2-enyl-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide?
The InChIKey is NAJDLTVBVFOJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-3-5-8-17-11-18(17,15(22)20-9-4-2)16(23)21-14-7-6-12(19)10-13(14)17/h4,6-7,10H,2-3,5,8-9,11H2,1H3,(H,20,22)(H,21,23).
What are the key properties of 7b-butyl-6-chloro-2-oxo-N-prop-2-enyl-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide?
7b-butyl-6-chloro-2-oxo-N-prop-2-enyl-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide has a molecular weight of 332.83 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7b-butyl-6-chloro-2-oxo-N-prop-2-enyl-1,3-dihydrocyclopropa[c]quinoline-1a-carboxamide is sourced from PubChem (CID 15959199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).