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

C23H22N2OS — CID 54549950

IUPAC(10bR)-8-isoquinolin-4-ylsulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one
SMILESC[C@]12CCC(=O)NC1CCc1cc(Sc3cncc4ccccc34)ccc12
InChIInChI=1S/C23H22N2OS/c1-23-11-10-22(26)25-21(23)9-6-15-12-17(7-8-19(15)23)27-20-14-24-13-16-4-2-3-5-18(16)20/h2-5,7-8,12-14,21H,6,9-11H2,1H3,(H,25,26)/t21?,23-/m1/s1
InChIKeyZJFAZJHIXMZFQO-JFGZAKSSSA-N
MW374.51 g/mol
LogP4.87
Rot. Bonds2

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

(10bR)-8-isoquinolin-4-ylsulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one (PubChem CID 54549950) has the molecular formula C23H22N2OS and a molecular weight of 374.51 g/mol. Its IUPAC name is (10bR)-8-isoquinolin-4-ylsulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one.

Molecular Properties

Compound Name(10bR)-8-isoquinolin-4-ylsulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one
PubChem CID54549950
Molecular FormulaC23H22N2OS
Molecular Weight374.51 g/mol
Exact Mass374.15
IUPAC Name(10bR)-8-isoquinolin-4-ylsulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one
SMILESC[C@]12CCC(=O)NC1CCc1cc(Sc3cncc4ccccc34)ccc12
InChIInChI=1S/C23H22N2OS/c1-23-11-10-22(26)25-21(23)9-6-15-12-17(7-8-19(15)23)27-20-14-24-13-16-4-2-3-5-18(16)20/h2-5,7-8,12-14,21H,6,9-11H2,1H3,(H,25,26)/t21?,23-/m1/s1
InChIKeyZJFAZJHIXMZFQO-JFGZAKSSSA-N
XLogP4.87
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (10bR)-8-isoquinolin-4-ylsulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one?
The IUPAC name of (10bR)-8-isoquinolin-4-ylsulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one (CID 54549950) is (10bR)-8-isoquinolin-4-ylsulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one.
What is the SMILES notation for (10bR)-8-isoquinolin-4-ylsulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one?
The canonical SMILES for (10bR)-8-isoquinolin-4-ylsulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one is C[C@]12CCC(=O)NC1CCc1cc(Sc3cncc4ccccc34)ccc12.
What is the InChIKey of (10bR)-8-isoquinolin-4-ylsulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one?
The InChIKey is ZJFAZJHIXMZFQO-JFGZAKSSSA-N. The full InChI is InChI=1S/C23H22N2OS/c1-23-11-10-22(26)25-21(23)9-6-15-12-17(7-8-19(15)23)27-20-14-24-13-16-4-2-3-5-18(16)20/h2-5,7-8,12-14,21H,6,9-11H2,1H3,(H,25,26)/t21?,23-/m1/s1.
What are the key properties of (10bR)-8-isoquinolin-4-ylsulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one?
(10bR)-8-isoquinolin-4-ylsulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one has a molecular weight of 374.51 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-8-isoquinolin-4-ylsulfanyl-10b-methyl-1,2,4,4a,5,6-hexahydrobenzo[f]quinolin-3-one is sourced from PubChem (CID 54549950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).