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

C25H25NOS — CID 54223890

IUPAC(10bR)-4,10b-dimethyl-8-naphthalen-2-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
SMILESCN1C(=O)CC[C@]2(C)c3ccc(Sc4ccc5ccccc5c4)cc3CCC12
InChIInChI=1S/C25H25NOS/c1-25-14-13-24(27)26(2)23(25)12-8-19-16-21(10-11-22(19)25)28-20-9-7-17-5-3-4-6-18(17)15-20/h3-7,9-11,15-16,23H,8,12-14H2,1-2H3/t23?,25-/m1/s1
InChIKeyQEMZUGDAUZPJIO-XSWBTSGESA-N
MW387.55 g/mol
LogP5.82
Rot. Bonds2

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

(10bR)-4,10b-dimethyl-8-naphthalen-2-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (PubChem CID 54223890) has the molecular formula C25H25NOS and a molecular weight of 387.55 g/mol. Its IUPAC name is (10bR)-4,10b-dimethyl-8-naphthalen-2-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.

Molecular Properties

Compound Name(10bR)-4,10b-dimethyl-8-naphthalen-2-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
PubChem CID54223890
Molecular FormulaC25H25NOS
Molecular Weight387.55 g/mol
Exact Mass387.17
IUPAC Name(10bR)-4,10b-dimethyl-8-naphthalen-2-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
SMILESCN1C(=O)CC[C@]2(C)c3ccc(Sc4ccc5ccccc5c4)cc3CCC12
InChIInChI=1S/C25H25NOS/c1-25-14-13-24(27)26(2)23(25)12-8-19-16-21(10-11-22(19)25)28-20-9-7-17-5-3-4-6-18(17)15-20/h3-7,9-11,15-16,23H,8,12-14H2,1-2H3/t23?,25-/m1/s1
InChIKeyQEMZUGDAUZPJIO-XSWBTSGESA-N
XLogP5.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.55
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (10bR)-4,10b-dimethyl-8-naphthalen-2-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (10bR)-4,10b-dimethyl-8-naphthalen-2-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The IUPAC name of (10bR)-4,10b-dimethyl-8-naphthalen-2-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (CID 54223890) is (10bR)-4,10b-dimethyl-8-naphthalen-2-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.
What is the SMILES notation for (10bR)-4,10b-dimethyl-8-naphthalen-2-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The canonical SMILES for (10bR)-4,10b-dimethyl-8-naphthalen-2-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is CN1C(=O)CC[C@]2(C)c3ccc(Sc4ccc5ccccc5c4)cc3CCC12.
What is the InChIKey of (10bR)-4,10b-dimethyl-8-naphthalen-2-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The InChIKey is QEMZUGDAUZPJIO-XSWBTSGESA-N. The full InChI is InChI=1S/C25H25NOS/c1-25-14-13-24(27)26(2)23(25)12-8-19-16-21(10-11-22(19)25)28-20-9-7-17-5-3-4-6-18(17)15-20/h3-7,9-11,15-16,23H,8,12-14H2,1-2H3/t23?,25-/m1/s1.
What are the key properties of (10bR)-4,10b-dimethyl-8-naphthalen-2-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
(10bR)-4,10b-dimethyl-8-naphthalen-2-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one has a molecular weight of 387.55 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-4,10b-dimethyl-8-naphthalen-2-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is sourced from PubChem (CID 54223890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).