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

C20H21NOS — CID 54218849

IUPAC(4aR,10bR)-10b-methyl-8-phenylsulfanyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one
SMILESC[C@]12CCC(=O)N[C@@H]1CCc1cc(Sc3ccccc3)ccc12
InChIInChI=1S/C20H21NOS/c1-20-12-11-19(22)21-18(20)10-7-14-13-16(8-9-17(14)20)23-15-5-3-2-4-6-15/h2-6,8-9,13,18H,7,10-12H2,1H3,(H,21,22)/t18-,20-/m1/s1
InChIKeyQBCFUTKRAJVRBE-UYAOXDASSA-N
MW323.46 g/mol
LogP4.32
Rot. Bonds2

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

(4aR,10bR)-10b-methyl-8-phenylsulfanyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one (PubChem CID 54218849) has the molecular formula C20H21NOS and a molecular weight of 323.46 g/mol. Its IUPAC name is (4aR,10bR)-10b-methyl-8-phenylsulfanyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one.

Molecular Properties

Compound Name(4aR,10bR)-10b-methyl-8-phenylsulfanyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one
PubChem CID54218849
Molecular FormulaC20H21NOS
Molecular Weight323.46 g/mol
Exact Mass323.13
IUPAC Name(4aR,10bR)-10b-methyl-8-phenylsulfanyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one
SMILESC[C@]12CCC(=O)N[C@@H]1CCc1cc(Sc3ccccc3)ccc12
InChIInChI=1S/C20H21NOS/c1-20-12-11-19(22)21-18(20)10-7-14-13-16(8-9-17(14)20)23-15-5-3-2-4-6-15/h2-6,8-9,13,18H,7,10-12H2,1H3,(H,21,22)/t18-,20-/m1/s1
InChIKeyQBCFUTKRAJVRBE-UYAOXDASSA-N
XLogP4.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-10b-methyl-8-phenylsulfanyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one?
The IUPAC name of (4aR,10bR)-10b-methyl-8-phenylsulfanyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one (CID 54218849) is (4aR,10bR)-10b-methyl-8-phenylsulfanyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one.
What is the SMILES notation for (4aR,10bR)-10b-methyl-8-phenylsulfanyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one?
The canonical SMILES for (4aR,10bR)-10b-methyl-8-phenylsulfanyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one is C[C@]12CCC(=O)N[C@@H]1CCc1cc(Sc3ccccc3)ccc12.
What is the InChIKey of (4aR,10bR)-10b-methyl-8-phenylsulfanyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one?
The InChIKey is QBCFUTKRAJVRBE-UYAOXDASSA-N. The full InChI is InChI=1S/C20H21NOS/c1-20-12-11-19(22)21-18(20)10-7-14-13-16(8-9-17(14)20)23-15-5-3-2-4-6-15/h2-6,8-9,13,18H,7,10-12H2,1H3,(H,21,22)/t18-,20-/m1/s1.
What are the key properties of (4aR,10bR)-10b-methyl-8-phenylsulfanyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one?
(4aR,10bR)-10b-methyl-8-phenylsulfanyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one has a molecular weight of 323.46 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-10b-methyl-8-phenylsulfanyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one is sourced from PubChem (CID 54218849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).