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

C16H21FN2 — CID 18636279

IUPAC(8aR,12aS,13aR)-2-fluoro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
SMILESFc1ccc2c(c1)[C@H]1C[C@@H]3NCCC[C@@H]3CN1CC2
InChIInChI=1S/C16H21FN2/c17-13-4-3-11-5-7-19-10-12-2-1-6-18-15(12)9-16(19)14(11)8-13/h3-4,8,12,15-16,18H,1-2,5-7,9-10H2/t12-,15+,16-/m1/s1
InChIKeyNYWUFWLLHSOBMC-UHOFOFEASA-N
MW260.36 g/mol
LogP2.50
Rot. Bonds

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

(8aR,12aS,13aR)-2-fluoro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine (PubChem CID 18636279) has the molecular formula C16H21FN2 and a molecular weight of 260.36 g/mol. Its IUPAC name is (8aR,12aS,13aR)-2-fluoro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine.

Molecular Properties

Compound Name(8aR,12aS,13aR)-2-fluoro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
PubChem CID18636279
Molecular FormulaC16H21FN2
Molecular Weight260.36 g/mol
Exact Mass260.17
IUPAC Name(8aR,12aS,13aR)-2-fluoro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
SMILESFc1ccc2c(c1)[C@H]1C[C@@H]3NCCC[C@@H]3CN1CC2
InChIInChI=1S/C16H21FN2/c17-13-4-3-11-5-7-19-10-12-2-1-6-18-15(12)9-16(19)14(11)8-13/h3-4,8,12,15-16,18H,1-2,5-7,9-10H2/t12-,15+,16-/m1/s1
InChIKeyNYWUFWLLHSOBMC-UHOFOFEASA-N
XLogP2.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of (8aR,12aS,13aR)-2-fluoro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine?
The IUPAC name of (8aR,12aS,13aR)-2-fluoro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine (CID 18636279) is (8aR,12aS,13aR)-2-fluoro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine.
What is the SMILES notation for (8aR,12aS,13aR)-2-fluoro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine?
The canonical SMILES for (8aR,12aS,13aR)-2-fluoro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine is Fc1ccc2c(c1)[C@H]1C[C@@H]3NCCC[C@@H]3CN1CC2.
What is the InChIKey of (8aR,12aS,13aR)-2-fluoro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine?
The InChIKey is NYWUFWLLHSOBMC-UHOFOFEASA-N. The full InChI is InChI=1S/C16H21FN2/c17-13-4-3-11-5-7-19-10-12-2-1-6-18-15(12)9-16(19)14(11)8-13/h3-4,8,12,15-16,18H,1-2,5-7,9-10H2/t12-,15+,16-/m1/s1.
What are the key properties of (8aR,12aS,13aR)-2-fluoro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine?
(8aR,12aS,13aR)-2-fluoro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine has a molecular weight of 260.36 g/mol, XLogP of 2.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,12aS,13aR)-2-fluoro-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine is sourced from PubChem (CID 18636279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).