(4aS)-8-chloro-4-methyl-2,3,4a,5,6,6a-hexahydrobenzo[f]quinolin-1-one

C14H16ClNO — CID 70192718

IUPAC(4aS)-8-chloro-4-methyl-2,3,4a,5,6,6a-hexahydrobenzo[f]quinolin-1-one
SMILESCN1CCC(=O)C2=C3C=CC(Cl)=CC3CC[C@@H]21
InChIInChI=1S/C14H16ClNO/c1-16-7-6-13(17)14-11-4-3-10(15)8-9(11)2-5-12(14)16/h3-4,8-9,12H,2,5-7H2,1H3/t9?,12-/m0/s1
InChIKeyFYRBWXJKYKJJLI-ACGXKRRESA-N
MW249.74 g/mol
LogP2.66
Rot. Bonds

About (4aS)-8-chloro-4-methyl-2,3,4a,5,6,6a-hexahydrobenzo[f]quinolin-1-one

(4aS)-8-chloro-4-methyl-2,3,4a,5,6,6a-hexahydrobenzo[f]quinolin-1-one (PubChem CID 70192718) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is (4aS)-8-chloro-4-methyl-2,3,4a,5,6,6a-hexahydrobenzo[f]quinolin-1-one.

Molecular Properties

Compound Name(4aS)-8-chloro-4-methyl-2,3,4a,5,6,6a-hexahydrobenzo[f]quinolin-1-one
PubChem CID70192718
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name(4aS)-8-chloro-4-methyl-2,3,4a,5,6,6a-hexahydrobenzo[f]quinolin-1-one
SMILESCN1CCC(=O)C2=C3C=CC(Cl)=CC3CC[C@@H]21
InChIInChI=1S/C14H16ClNO/c1-16-7-6-13(17)14-11-4-3-10(15)8-9(11)2-5-12(14)16/h3-4,8-9,12H,2,5-7H2,1H3/t9?,12-/m0/s1
InChIKeyFYRBWXJKYKJJLI-ACGXKRRESA-N
XLogP2.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS)-8-chloro-4-methyl-2,3,4a,5,6,6a-hexahydrobenzo[f]quinolin-1-one?
The IUPAC name of (4aS)-8-chloro-4-methyl-2,3,4a,5,6,6a-hexahydrobenzo[f]quinolin-1-one (CID 70192718) is (4aS)-8-chloro-4-methyl-2,3,4a,5,6,6a-hexahydrobenzo[f]quinolin-1-one.
What is the SMILES notation for (4aS)-8-chloro-4-methyl-2,3,4a,5,6,6a-hexahydrobenzo[f]quinolin-1-one?
The canonical SMILES for (4aS)-8-chloro-4-methyl-2,3,4a,5,6,6a-hexahydrobenzo[f]quinolin-1-one is CN1CCC(=O)C2=C3C=CC(Cl)=CC3CC[C@@H]21.
What is the InChIKey of (4aS)-8-chloro-4-methyl-2,3,4a,5,6,6a-hexahydrobenzo[f]quinolin-1-one?
The InChIKey is FYRBWXJKYKJJLI-ACGXKRRESA-N. The full InChI is InChI=1S/C14H16ClNO/c1-16-7-6-13(17)14-11-4-3-10(15)8-9(11)2-5-12(14)16/h3-4,8-9,12H,2,5-7H2,1H3/t9?,12-/m0/s1.
What are the key properties of (4aS)-8-chloro-4-methyl-2,3,4a,5,6,6a-hexahydrobenzo[f]quinolin-1-one?
(4aS)-8-chloro-4-methyl-2,3,4a,5,6,6a-hexahydrobenzo[f]quinolin-1-one has a molecular weight of 249.74 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-8-chloro-4-methyl-2,3,4a,5,6,6a-hexahydrobenzo[f]quinolin-1-one is sourced from PubChem (CID 70192718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).