1a-(azetidine-1-carbonyl)-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one

C18H21ClN2O2 — CID 15959205

IUPAC1a-(azetidine-1-carbonyl)-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one
SMILESCCCCC12CC1(C(=O)N1CCC1)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C18H21ClN2O2/c1-2-3-7-17-11-18(17,16(23)21-8-4-9-21)15(22)20-14-6-5-12(19)10-13(14)17/h5-6,10H,2-4,7-9,11H2,1H3,(H,20,22)
InChIKeyMIOUYHFXUXWNHJ-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.34
Rot. Bonds4

About 1a-(azetidine-1-carbonyl)-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one

1a-(azetidine-1-carbonyl)-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one (PubChem CID 15959205) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is 1a-(azetidine-1-carbonyl)-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one.

Molecular Properties

Compound Name1a-(azetidine-1-carbonyl)-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one
PubChem CID15959205
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name1a-(azetidine-1-carbonyl)-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one
SMILESCCCCC12CC1(C(=O)N1CCC1)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C18H21ClN2O2/c1-2-3-7-17-11-18(17,16(23)21-8-4-9-21)15(22)20-14-6-5-12(19)10-13(14)17/h5-6,10H,2-4,7-9,11H2,1H3,(H,20,22)
InChIKeyMIOUYHFXUXWNHJ-UHFFFAOYSA-N
XLogP3.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1a-(azetidine-1-carbonyl)-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one?
The IUPAC name of 1a-(azetidine-1-carbonyl)-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one (CID 15959205) is 1a-(azetidine-1-carbonyl)-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one.
What is the SMILES notation for 1a-(azetidine-1-carbonyl)-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one?
The canonical SMILES for 1a-(azetidine-1-carbonyl)-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one is CCCCC12CC1(C(=O)N1CCC1)C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of 1a-(azetidine-1-carbonyl)-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one?
The InChIKey is MIOUYHFXUXWNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-2-3-7-17-11-18(17,16(23)21-8-4-9-21)15(22)20-14-6-5-12(19)10-13(14)17/h5-6,10H,2-4,7-9,11H2,1H3,(H,20,22).
What are the key properties of 1a-(azetidine-1-carbonyl)-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one?
1a-(azetidine-1-carbonyl)-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one has a molecular weight of 332.83 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1a-(azetidine-1-carbonyl)-7b-butyl-6-chloro-1,3-dihydrocyclopropa[c]quinolin-2-one is sourced from PubChem (CID 15959205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).