(4aR)-8-chloro-10b-methyl-1,2,4,4a,5,6,9,10-octahydrobenzo[f]quinolin-3-one

C14H18ClNO — CID 22859132

IUPAC(4aR)-8-chloro-10b-methyl-1,2,4,4a,5,6,9,10-octahydrobenzo[f]quinolin-3-one
SMILESCC12CCC(=O)N[C@@H]1CCC1=C2CCC(Cl)=C1
InChIInChI=1S/C14H18ClNO/c1-14-7-6-13(17)16-12(14)5-2-9-8-10(15)3-4-11(9)14/h8,12H,2-7H2,1H3,(H,16,17)/t12-,14?/m1/s1
InChIKeyFWFKAGMDWFPEKJ-PUODRLBUSA-N
MW251.76 g/mol
LogP3.28
Rot. Bonds

About (4aR)-8-chloro-10b-methyl-1,2,4,4a,5,6,9,10-octahydrobenzo[f]quinolin-3-one

(4aR)-8-chloro-10b-methyl-1,2,4,4a,5,6,9,10-octahydrobenzo[f]quinolin-3-one (PubChem CID 22859132) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is (4aR)-8-chloro-10b-methyl-1,2,4,4a,5,6,9,10-octahydrobenzo[f]quinolin-3-one.

Molecular Properties

Compound Name(4aR)-8-chloro-10b-methyl-1,2,4,4a,5,6,9,10-octahydrobenzo[f]quinolin-3-one
PubChem CID22859132
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name(4aR)-8-chloro-10b-methyl-1,2,4,4a,5,6,9,10-octahydrobenzo[f]quinolin-3-one
SMILESCC12CCC(=O)N[C@@H]1CCC1=C2CCC(Cl)=C1
InChIInChI=1S/C14H18ClNO/c1-14-7-6-13(17)16-12(14)5-2-9-8-10(15)3-4-11(9)14/h8,12H,2-7H2,1H3,(H,16,17)/t12-,14?/m1/s1
InChIKeyFWFKAGMDWFPEKJ-PUODRLBUSA-N
XLogP3.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (4aR)-8-chloro-10b-methyl-1,2,4,4a,5,6,9,10-octahydrobenzo[f]quinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR)-8-chloro-10b-methyl-1,2,4,4a,5,6,9,10-octahydrobenzo[f]quinolin-3-one?
The IUPAC name of (4aR)-8-chloro-10b-methyl-1,2,4,4a,5,6,9,10-octahydrobenzo[f]quinolin-3-one (CID 22859132) is (4aR)-8-chloro-10b-methyl-1,2,4,4a,5,6,9,10-octahydrobenzo[f]quinolin-3-one.
What is the SMILES notation for (4aR)-8-chloro-10b-methyl-1,2,4,4a,5,6,9,10-octahydrobenzo[f]quinolin-3-one?
The canonical SMILES for (4aR)-8-chloro-10b-methyl-1,2,4,4a,5,6,9,10-octahydrobenzo[f]quinolin-3-one is CC12CCC(=O)N[C@@H]1CCC1=C2CCC(Cl)=C1.
What is the InChIKey of (4aR)-8-chloro-10b-methyl-1,2,4,4a,5,6,9,10-octahydrobenzo[f]quinolin-3-one?
The InChIKey is FWFKAGMDWFPEKJ-PUODRLBUSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-14-7-6-13(17)16-12(14)5-2-9-8-10(15)3-4-11(9)14/h8,12H,2-7H2,1H3,(H,16,17)/t12-,14?/m1/s1.
What are the key properties of (4aR)-8-chloro-10b-methyl-1,2,4,4a,5,6,9,10-octahydrobenzo[f]quinolin-3-one?
(4aR)-8-chloro-10b-methyl-1,2,4,4a,5,6,9,10-octahydrobenzo[f]quinolin-3-one has a molecular weight of 251.76 g/mol, XLogP of 3.28, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-8-chloro-10b-methyl-1,2,4,4a,5,6,9,10-octahydrobenzo[f]quinolin-3-one is sourced from PubChem (CID 22859132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).