(8aR,12aS,13aS)-2-fluoro-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine

C17H23FN2O2S — CID 14781017

IUPAC(8aR,12aS,13aS)-2-fluoro-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESCS(=O)(=O)N1CCC[C@@H]2CN3CCc4ccc(F)cc4[C@@H]3C[C@@H]21
InChIInChI=1S/C17H23FN2O2S/c1-23(21,22)20-7-2-3-13-11-19-8-6-12-4-5-14(18)9-15(12)17(19)10-16(13)20/h4-5,9,13,16-17H,2-3,6-8,10-11H2,1H3/t13-,16+,17+/m1/s1
InChIKeyBPMOEVALFYJLOS-COXVUDFISA-N
MW338.45 g/mol
LogP2.17
Rot. Bonds1

About (8aR,12aS,13aS)-2-fluoro-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine

(8aR,12aS,13aS)-2-fluoro-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (PubChem CID 14781017) has the molecular formula C17H23FN2O2S and a molecular weight of 338.45 g/mol. Its IUPAC name is (8aR,12aS,13aS)-2-fluoro-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine.

Molecular Properties

Compound Name(8aR,12aS,13aS)-2-fluoro-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
PubChem CID14781017
Molecular FormulaC17H23FN2O2S
Molecular Weight338.45 g/mol
Exact Mass338.15
IUPAC Name(8aR,12aS,13aS)-2-fluoro-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESCS(=O)(=O)N1CCC[C@@H]2CN3CCc4ccc(F)cc4[C@@H]3C[C@@H]21
InChIInChI=1S/C17H23FN2O2S/c1-23(21,22)20-7-2-3-13-11-19-8-6-12-4-5-14(18)9-15(12)17(19)10-16(13)20/h4-5,9,13,16-17H,2-3,6-8,10-11H2,1H3/t13-,16+,17+/m1/s1
InChIKeyBPMOEVALFYJLOS-COXVUDFISA-N
XLogP2.17
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8aR,12aS,13aS)-2-fluoro-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aR,12aS,13aS)-2-fluoro-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The IUPAC name of (8aR,12aS,13aS)-2-fluoro-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (CID 14781017) is (8aR,12aS,13aS)-2-fluoro-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine.
What is the SMILES notation for (8aR,12aS,13aS)-2-fluoro-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The canonical SMILES for (8aR,12aS,13aS)-2-fluoro-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is CS(=O)(=O)N1CCC[C@@H]2CN3CCc4ccc(F)cc4[C@@H]3C[C@@H]21.
What is the InChIKey of (8aR,12aS,13aS)-2-fluoro-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The InChIKey is BPMOEVALFYJLOS-COXVUDFISA-N. The full InChI is InChI=1S/C17H23FN2O2S/c1-23(21,22)20-7-2-3-13-11-19-8-6-12-4-5-14(18)9-15(12)17(19)10-16(13)20/h4-5,9,13,16-17H,2-3,6-8,10-11H2,1H3/t13-,16+,17+/m1/s1.
What are the key properties of (8aR,12aS,13aS)-2-fluoro-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
(8aR,12aS,13aS)-2-fluoro-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine has a molecular weight of 338.45 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS,13aS)-2-fluoro-12-methylsulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is sourced from PubChem (CID 14781017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).