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

C22H25NOS — CID 54521532

IUPAC(4aR,10bR)-4,10b-dimethyl-8-(3-methylsulfanylphenyl)-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
SMILESCSc1cccc(-c2ccc3c(c2)CC[C@H]2N(C)C(=O)CC[C@]32C)c1
InChIInChI=1S/C22H25NOS/c1-22-12-11-21(24)23(2)20(22)10-8-17-13-16(7-9-19(17)22)15-5-4-6-18(14-15)25-3/h4-7,9,13-14,20H,8,10-12H2,1-3H3/t20-,22-/m1/s1
InChIKeyYQEFWKICONWDMB-IFMALSPDSA-N
MW351.52 g/mol
LogP4.90
Rot. Bonds2

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

(4aR,10bR)-4,10b-dimethyl-8-(3-methylsulfanylphenyl)-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (PubChem CID 54521532) has the molecular formula C22H25NOS and a molecular weight of 351.52 g/mol. Its IUPAC name is (4aR,10bR)-4,10b-dimethyl-8-(3-methylsulfanylphenyl)-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.

Molecular Properties

Compound Name(4aR,10bR)-4,10b-dimethyl-8-(3-methylsulfanylphenyl)-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
PubChem CID54521532
Molecular FormulaC22H25NOS
Molecular Weight351.52 g/mol
Exact Mass351.17
IUPAC Name(4aR,10bR)-4,10b-dimethyl-8-(3-methylsulfanylphenyl)-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
SMILESCSc1cccc(-c2ccc3c(c2)CC[C@H]2N(C)C(=O)CC[C@]32C)c1
InChIInChI=1S/C22H25NOS/c1-22-12-11-21(24)23(2)20(22)10-8-17-13-16(7-9-19(17)22)15-5-4-6-18(14-15)25-3/h4-7,9,13-14,20H,8,10-12H2,1-3H3/t20-,22-/m1/s1
InChIKeyYQEFWKICONWDMB-IFMALSPDSA-N
XLogP4.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-4,10b-dimethyl-8-(3-methylsulfanylphenyl)-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The IUPAC name of (4aR,10bR)-4,10b-dimethyl-8-(3-methylsulfanylphenyl)-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (CID 54521532) is (4aR,10bR)-4,10b-dimethyl-8-(3-methylsulfanylphenyl)-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.
What is the SMILES notation for (4aR,10bR)-4,10b-dimethyl-8-(3-methylsulfanylphenyl)-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The canonical SMILES for (4aR,10bR)-4,10b-dimethyl-8-(3-methylsulfanylphenyl)-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is CSc1cccc(-c2ccc3c(c2)CC[C@H]2N(C)C(=O)CC[C@]32C)c1.
What is the InChIKey of (4aR,10bR)-4,10b-dimethyl-8-(3-methylsulfanylphenyl)-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The InChIKey is YQEFWKICONWDMB-IFMALSPDSA-N. The full InChI is InChI=1S/C22H25NOS/c1-22-12-11-21(24)23(2)20(22)10-8-17-13-16(7-9-19(17)22)15-5-4-6-18(14-15)25-3/h4-7,9,13-14,20H,8,10-12H2,1-3H3/t20-,22-/m1/s1.
What are the key properties of (4aR,10bR)-4,10b-dimethyl-8-(3-methylsulfanylphenyl)-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
(4aR,10bR)-4,10b-dimethyl-8-(3-methylsulfanylphenyl)-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one has a molecular weight of 351.52 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-4,10b-dimethyl-8-(3-methylsulfanylphenyl)-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is sourced from PubChem (CID 54521532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).