(4aR,10bR)-8-(3-fluorophenyl)sulfanyl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one

C21H22FNOS — CID 54556331

IUPAC(4aR,10bR)-8-(3-fluorophenyl)sulfanyl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
SMILESCN1C(=O)CC[C@]2(C)c3ccc(Sc4cccc(F)c4)cc3CC[C@@H]12
InChIInChI=1S/C21H22FNOS/c1-21-11-10-20(24)23(2)19(21)9-6-14-12-17(7-8-18(14)21)25-16-5-3-4-15(22)13-16/h3-5,7-8,12-13,19H,6,9-11H2,1-2H3/t19-,21-/m1/s1
InChIKeyZNKPTERPSPGTBM-TZIWHRDSSA-N
MW355.48 g/mol
LogP4.80
Rot. Bonds2

About (4aR,10bR)-8-(3-fluorophenyl)sulfanyl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one

(4aR,10bR)-8-(3-fluorophenyl)sulfanyl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (PubChem CID 54556331) has the molecular formula C21H22FNOS and a molecular weight of 355.48 g/mol. Its IUPAC name is (4aR,10bR)-8-(3-fluorophenyl)sulfanyl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.

Molecular Properties

Compound Name(4aR,10bR)-8-(3-fluorophenyl)sulfanyl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
PubChem CID54556331
Molecular FormulaC21H22FNOS
Molecular Weight355.48 g/mol
Exact Mass355.14
IUPAC Name(4aR,10bR)-8-(3-fluorophenyl)sulfanyl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
SMILESCN1C(=O)CC[C@]2(C)c3ccc(Sc4cccc(F)c4)cc3CC[C@@H]12
InChIInChI=1S/C21H22FNOS/c1-21-11-10-20(24)23(2)19(21)9-6-14-12-17(7-8-18(14)21)25-16-5-3-4-15(22)13-16/h3-5,7-8,12-13,19H,6,9-11H2,1-2H3/t19-,21-/m1/s1
InChIKeyZNKPTERPSPGTBM-TZIWHRDSSA-N
XLogP4.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-8-(3-fluorophenyl)sulfanyl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The IUPAC name of (4aR,10bR)-8-(3-fluorophenyl)sulfanyl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (CID 54556331) is (4aR,10bR)-8-(3-fluorophenyl)sulfanyl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.
What is the SMILES notation for (4aR,10bR)-8-(3-fluorophenyl)sulfanyl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The canonical SMILES for (4aR,10bR)-8-(3-fluorophenyl)sulfanyl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is CN1C(=O)CC[C@]2(C)c3ccc(Sc4cccc(F)c4)cc3CC[C@@H]12.
What is the InChIKey of (4aR,10bR)-8-(3-fluorophenyl)sulfanyl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The InChIKey is ZNKPTERPSPGTBM-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H22FNOS/c1-21-11-10-20(24)23(2)19(21)9-6-14-12-17(7-8-18(14)21)25-16-5-3-4-15(22)13-16/h3-5,7-8,12-13,19H,6,9-11H2,1-2H3/t19-,21-/m1/s1.
What are the key properties of (4aR,10bR)-8-(3-fluorophenyl)sulfanyl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
(4aR,10bR)-8-(3-fluorophenyl)sulfanyl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one has a molecular weight of 355.48 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-8-(3-fluorophenyl)sulfanyl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is sourced from PubChem (CID 54556331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).