(8aR,12aS,13aS)-12-(4-fluorophenyl)sulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine

C22H25FN2O2S — CID 14307731

IUPAC(8aR,12aS,13aS)-12-(4-fluorophenyl)sulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC[C@@H]2CN3CCc4ccccc4[C@@H]3C[C@@H]21
InChIInChI=1S/C22H25FN2O2S/c23-18-7-9-19(10-8-18)28(26,27)25-12-3-5-17-15-24-13-11-16-4-1-2-6-20(16)22(24)14-21(17)25/h1-2,4,6-10,17,21-22H,3,5,11-15H2/t17-,21+,22+/m1/s1
InChIKeyRUHPWQMWLUCNGJ-WTNAPCKOSA-N
MW400.52 g/mol
LogP3.60
Rot. Bonds2

About (8aR,12aS,13aS)-12-(4-fluorophenyl)sulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine

(8aR,12aS,13aS)-12-(4-fluorophenyl)sulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (PubChem CID 14307731) has the molecular formula C22H25FN2O2S and a molecular weight of 400.52 g/mol. Its IUPAC name is (8aR,12aS,13aS)-12-(4-fluorophenyl)sulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine.

Molecular Properties

Compound Name(8aR,12aS,13aS)-12-(4-fluorophenyl)sulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
PubChem CID14307731
Molecular FormulaC22H25FN2O2S
Molecular Weight400.52 g/mol
Exact Mass400.16
IUPAC Name(8aR,12aS,13aS)-12-(4-fluorophenyl)sulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC[C@@H]2CN3CCc4ccccc4[C@@H]3C[C@@H]21
InChIInChI=1S/C22H25FN2O2S/c23-18-7-9-19(10-8-18)28(26,27)25-12-3-5-17-15-24-13-11-16-4-1-2-6-20(16)22(24)14-21(17)25/h1-2,4,6-10,17,21-22H,3,5,11-15H2/t17-,21+,22+/m1/s1
InChIKeyRUHPWQMWLUCNGJ-WTNAPCKOSA-N
XLogP3.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8aR,12aS,13aS)-12-(4-fluorophenyl)sulfonyl-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)-12-(4-fluorophenyl)sulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The IUPAC name of (8aR,12aS,13aS)-12-(4-fluorophenyl)sulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine (CID 14307731) is (8aR,12aS,13aS)-12-(4-fluorophenyl)sulfonyl-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)-12-(4-fluorophenyl)sulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The canonical SMILES for (8aR,12aS,13aS)-12-(4-fluorophenyl)sulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is O=S(=O)(c1ccc(F)cc1)N1CCC[C@@H]2CN3CCc4ccccc4[C@@H]3C[C@@H]21.
What is the InChIKey of (8aR,12aS,13aS)-12-(4-fluorophenyl)sulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
The InChIKey is RUHPWQMWLUCNGJ-WTNAPCKOSA-N. The full InChI is InChI=1S/C22H25FN2O2S/c23-18-7-9-19(10-8-18)28(26,27)25-12-3-5-17-15-24-13-11-16-4-1-2-6-20(16)22(24)14-21(17)25/h1-2,4,6-10,17,21-22H,3,5,11-15H2/t17-,21+,22+/m1/s1.
What are the key properties of (8aR,12aS,13aS)-12-(4-fluorophenyl)sulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine?
(8aR,12aS,13aS)-12-(4-fluorophenyl)sulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine has a molecular weight of 400.52 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS,13aS)-12-(4-fluorophenyl)sulfonyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine is sourced from PubChem (CID 14307731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).