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

C21H23NO2S — CID 54090077

IUPAC(4aR,10bR)-8-(2-methoxyphenyl)sulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one
SMILESCOc1ccccc1Sc1ccc2c(c1)CC[C@H]1NC(=O)CC[C@]21C
InChIInChI=1S/C21H23NO2S/c1-21-12-11-20(23)22-19(21)10-7-14-13-15(8-9-16(14)21)25-18-6-4-3-5-17(18)24-2/h3-6,8-9,13,19H,7,10-12H2,1-2H3,(H,22,23)/t19-,21-/m1/s1
InChIKeyMTFMGYXGHDUVCP-TZIWHRDSSA-N
MW353.49 g/mol
LogP4.33
Rot. Bonds3

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

(4aR,10bR)-8-(2-methoxyphenyl)sulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one (PubChem CID 54090077) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is (4aR,10bR)-8-(2-methoxyphenyl)sulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one.

Molecular Properties

Compound Name(4aR,10bR)-8-(2-methoxyphenyl)sulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one
PubChem CID54090077
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC Name(4aR,10bR)-8-(2-methoxyphenyl)sulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one
SMILESCOc1ccccc1Sc1ccc2c(c1)CC[C@H]1NC(=O)CC[C@]21C
InChIInChI=1S/C21H23NO2S/c1-21-12-11-20(23)22-19(21)10-7-14-13-15(8-9-16(14)21)25-18-6-4-3-5-17(18)24-2/h3-6,8-9,13,19H,7,10-12H2,1-2H3,(H,22,23)/t19-,21-/m1/s1
InChIKeyMTFMGYXGHDUVCP-TZIWHRDSSA-N
XLogP4.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-8-(2-methoxyphenyl)sulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one?
The IUPAC name of (4aR,10bR)-8-(2-methoxyphenyl)sulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one (CID 54090077) is (4aR,10bR)-8-(2-methoxyphenyl)sulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one.
What is the SMILES notation for (4aR,10bR)-8-(2-methoxyphenyl)sulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one?
The canonical SMILES for (4aR,10bR)-8-(2-methoxyphenyl)sulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one is COc1ccccc1Sc1ccc2c(c1)CC[C@H]1NC(=O)CC[C@]21C.
What is the InChIKey of (4aR,10bR)-8-(2-methoxyphenyl)sulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one?
The InChIKey is MTFMGYXGHDUVCP-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H23NO2S/c1-21-12-11-20(23)22-19(21)10-7-14-13-15(8-9-16(14)21)25-18-6-4-3-5-17(18)24-2/h3-6,8-9,13,19H,7,10-12H2,1-2H3,(H,22,23)/t19-,21-/m1/s1.
What are the key properties of (4aR,10bR)-8-(2-methoxyphenyl)sulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one?
(4aR,10bR)-8-(2-methoxyphenyl)sulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one has a molecular weight of 353.49 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-8-(2-methoxyphenyl)sulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one is sourced from PubChem (CID 54090077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).