(4aS,10bR)-8-chloro-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one

C14H16ClNO — CID 10911920

IUPAC(4aS,10bR)-8-chloro-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one
SMILESC[C@]12CCC(=O)N[C@H]1CCc1cc(Cl)ccc12
InChIInChI=1S/C14H16ClNO/c1-14-7-6-13(17)16-12(14)5-2-9-8-10(15)3-4-11(9)14/h3-4,8,12H,2,5-7H2,1H3,(H,16,17)/t12-,14+/m0/s1
InChIKeyWSUXPPZGHUBBER-GXTWGEPZSA-N
MW249.74 g/mol
LogP2.82
Rot. Bonds

About (4aS,10bR)-8-chloro-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one

(4aS,10bR)-8-chloro-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one (PubChem CID 10911920) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is (4aS,10bR)-8-chloro-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one.

Molecular Properties

Compound Name(4aS,10bR)-8-chloro-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one
PubChem CID10911920
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name(4aS,10bR)-8-chloro-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one
SMILESC[C@]12CCC(=O)N[C@H]1CCc1cc(Cl)ccc12
InChIInChI=1S/C14H16ClNO/c1-14-7-6-13(17)16-12(14)5-2-9-8-10(15)3-4-11(9)14/h3-4,8,12H,2,5-7H2,1H3,(H,16,17)/t12-,14+/m0/s1
InChIKeyWSUXPPZGHUBBER-GXTWGEPZSA-N
XLogP2.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bR)-8-chloro-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one?
The IUPAC name of (4aS,10bR)-8-chloro-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one (CID 10911920) is (4aS,10bR)-8-chloro-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one.
What is the SMILES notation for (4aS,10bR)-8-chloro-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one?
The canonical SMILES for (4aS,10bR)-8-chloro-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one is C[C@]12CCC(=O)N[C@H]1CCc1cc(Cl)ccc12.
What is the InChIKey of (4aS,10bR)-8-chloro-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one?
The InChIKey is WSUXPPZGHUBBER-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-14-7-6-13(17)16-12(14)5-2-9-8-10(15)3-4-11(9)14/h3-4,8,12H,2,5-7H2,1H3,(H,16,17)/t12-,14+/m0/s1.
What are the key properties of (4aS,10bR)-8-chloro-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one?
(4aS,10bR)-8-chloro-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one has a molecular weight of 249.74 g/mol, XLogP of 2.82, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bR)-8-chloro-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one is sourced from PubChem (CID 10911920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).