[(4aR,8aS)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(4-fluorophenyl)methanone

C27H31FN2O2 — CID 26278432

IUPAC[(4aR,8aS)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(4-fluorophenyl)methanone
SMILESCC(C)(O)C#Cc1ccc(CN2CCC[C@@H]3CN(C(=O)c4ccc(F)cc4)CC[C@@H]32)cc1
InChIInChI=1S/C27H31FN2O2/c1-27(2,32)15-13-20-5-7-21(8-6-20)18-29-16-3-4-23-19-30(17-14-25(23)29)26(31)22-9-11-24(28)12-10-22/h5-12,23,25,32H,3-4,14,16-19H2,1-2H3/t23-,25+/m1/s1
InChIKeyGVDGUSROAIFXNY-NOZRDPDXSA-N
MW434.56 g/mol
LogP4.07
Rot. Bonds3

About [(4aR,8aS)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(4-fluorophenyl)methanone

[(4aR,8aS)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(4-fluorophenyl)methanone (PubChem CID 26278432) has the molecular formula C27H31FN2O2 and a molecular weight of 434.56 g/mol. Its IUPAC name is [(4aR,8aS)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(4aR,8aS)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(4-fluorophenyl)methanone
PubChem CID26278432
Molecular FormulaC27H31FN2O2
Molecular Weight434.56 g/mol
Exact Mass434.24
IUPAC Name[(4aR,8aS)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(4-fluorophenyl)methanone
SMILESCC(C)(O)C#Cc1ccc(CN2CCC[C@@H]3CN(C(=O)c4ccc(F)cc4)CC[C@@H]32)cc1
InChIInChI=1S/C27H31FN2O2/c1-27(2,32)15-13-20-5-7-21(8-6-20)18-29-16-3-4-23-19-30(17-14-25(23)29)26(31)22-9-11-24(28)12-10-22/h5-12,23,25,32H,3-4,14,16-19H2,1-2H3/t23-,25+/m1/s1
InChIKeyGVDGUSROAIFXNY-NOZRDPDXSA-N
XLogP4.07
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(4aR,8aS)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(4-fluorophenyl)methanone (CID 26278432) is [(4aR,8aS)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(4aR,8aS)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(4aR,8aS)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(4-fluorophenyl)methanone is CC(C)(O)C#Cc1ccc(CN2CCC[C@@H]3CN(C(=O)c4ccc(F)cc4)CC[C@@H]32)cc1.
What is the InChIKey of [(4aR,8aS)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(4-fluorophenyl)methanone?
The InChIKey is GVDGUSROAIFXNY-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H31FN2O2/c1-27(2,32)15-13-20-5-7-21(8-6-20)18-29-16-3-4-23-19-30(17-14-25(23)29)26(31)22-9-11-24(28)12-10-22/h5-12,23,25,32H,3-4,14,16-19H2,1-2H3/t23-,25+/m1/s1.
What are the key properties of [(4aR,8aS)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(4-fluorophenyl)methanone?
[(4aR,8aS)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(4-fluorophenyl)methanone has a molecular weight of 434.56 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 26278432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).