1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3,5-difluorophenyl)ethanone

C16H20F2N2O — CID 146042425

IUPAC1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3,5-difluorophenyl)ethanone
SMILESO=C(Cc1cc(F)cc(F)c1)N1CC[C@@H]2NCCC[C@@H]2C1
InChIInChI=1S/C16H20F2N2O/c17-13-6-11(7-14(18)9-13)8-16(21)20-5-3-15-12(10-20)2-1-4-19-15/h6-7,9,12,15,19H,1-5,8,10H2/t12-,15+/m1/s1
InChIKeyLZSQKAAXXGTZMY-DOMZBBRYSA-N
MW294.34 g/mol
LogP2.11
Rot. Bonds2

About 1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3,5-difluorophenyl)ethanone

1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3,5-difluorophenyl)ethanone (PubChem CID 146042425) has the molecular formula C16H20F2N2O and a molecular weight of 294.34 g/mol. Its IUPAC name is 1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3,5-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3,5-difluorophenyl)ethanone
PubChem CID146042425
Molecular FormulaC16H20F2N2O
Molecular Weight294.34 g/mol
Exact Mass294.15
IUPAC Name1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3,5-difluorophenyl)ethanone
SMILESO=C(Cc1cc(F)cc(F)c1)N1CC[C@@H]2NCCC[C@@H]2C1
InChIInChI=1S/C16H20F2N2O/c17-13-6-11(7-14(18)9-13)8-16(21)20-5-3-15-12(10-20)2-1-4-19-15/h6-7,9,12,15,19H,1-5,8,10H2/t12-,15+/m1/s1
InChIKeyLZSQKAAXXGTZMY-DOMZBBRYSA-N
XLogP2.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3,5-difluorophenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3,5-difluorophenyl)ethanone?
The IUPAC name of 1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3,5-difluorophenyl)ethanone (CID 146042425) is 1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3,5-difluorophenyl)ethanone.
What is the SMILES notation for 1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3,5-difluorophenyl)ethanone?
The canonical SMILES for 1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3,5-difluorophenyl)ethanone is O=C(Cc1cc(F)cc(F)c1)N1CC[C@@H]2NCCC[C@@H]2C1.
What is the InChIKey of 1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3,5-difluorophenyl)ethanone?
The InChIKey is LZSQKAAXXGTZMY-DOMZBBRYSA-N. The full InChI is InChI=1S/C16H20F2N2O/c17-13-6-11(7-14(18)9-13)8-16(21)20-5-3-15-12(10-20)2-1-4-19-15/h6-7,9,12,15,19H,1-5,8,10H2/t12-,15+/m1/s1.
What are the key properties of 1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3,5-difluorophenyl)ethanone?
1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3,5-difluorophenyl)ethanone has a molecular weight of 294.34 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3,5-difluorophenyl)ethanone is sourced from PubChem (CID 146042425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).