3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-2,7-naphthyridin-1-one

C14H18N2O — CID 78174694

IUPAC3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-2,7-naphthyridin-1-one
SMILESO=C1NC(c2ccccc2)CC2CCNCC12
InChIInChI=1S/C14H18N2O/c17-14-12-9-15-7-6-11(12)8-13(16-14)10-4-2-1-3-5-10/h1-5,11-13,15H,6-9H2,(H,16,17)
InChIKeyNJMAAIQPQCZEAU-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.47
Rot. Bonds1

About 3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-2,7-naphthyridin-1-one

3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-2,7-naphthyridin-1-one (PubChem CID 78174694) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-2,7-naphthyridin-1-one
PubChem CID78174694
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-2,7-naphthyridin-1-one
SMILESO=C1NC(c2ccccc2)CC2CCNCC12
InChIInChI=1S/C14H18N2O/c17-14-12-9-15-7-6-11(12)8-13(16-14)10-4-2-1-3-5-10/h1-5,11-13,15H,6-9H2,(H,16,17)
InChIKeyNJMAAIQPQCZEAU-UHFFFAOYSA-N
XLogP1.47
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-2,7-naphthyridin-1-one?
The IUPAC name of 3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-2,7-naphthyridin-1-one (CID 78174694) is 3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-2,7-naphthyridin-1-one.
What is the SMILES notation for 3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-2,7-naphthyridin-1-one?
The canonical SMILES for 3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-2,7-naphthyridin-1-one is O=C1NC(c2ccccc2)CC2CCNCC12.
What is the InChIKey of 3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-2,7-naphthyridin-1-one?
The InChIKey is NJMAAIQPQCZEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c17-14-12-9-15-7-6-11(12)8-13(16-14)10-4-2-1-3-5-10/h1-5,11-13,15H,6-9H2,(H,16,17).
What are the key properties of 3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-2,7-naphthyridin-1-one?
3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-2,7-naphthyridin-1-one has a molecular weight of 230.31 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-2,7-naphthyridin-1-one is sourced from PubChem (CID 78174694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).