(4aR,8aS)-1-[(3-fluorophenyl)methyl]-6-[(E)-3-(furan-2-yl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C22H25FN2O2 — CID 118755150

IUPAC(4aR,8aS)-1-[(3-fluorophenyl)methyl]-6-[(E)-3-(furan-2-yl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@@H]2CN(C/C=C/c3ccco3)CC[C@@H]2N1Cc1cccc(F)c1
InChIInChI=1S/C22H25FN2O2/c23-19-5-1-4-17(14-19)15-25-21-10-12-24(16-18(21)8-9-22(25)26)11-2-6-20-7-3-13-27-20/h1-7,13-14,18,21H,8-12,15-16H2/b6-2+/t18-,21+/m1/s1
InChIKeyVOOZUUYPYRYKNI-DMVJHLPVSA-N
MW368.45 g/mol
LogP3.94
Rot. Bonds5

About (4aR,8aS)-1-[(3-fluorophenyl)methyl]-6-[(E)-3-(furan-2-yl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aR,8aS)-1-[(3-fluorophenyl)methyl]-6-[(E)-3-(furan-2-yl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 118755150) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is (4aR,8aS)-1-[(3-fluorophenyl)methyl]-6-[(E)-3-(furan-2-yl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-1-[(3-fluorophenyl)methyl]-6-[(E)-3-(furan-2-yl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID118755150
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name(4aR,8aS)-1-[(3-fluorophenyl)methyl]-6-[(E)-3-(furan-2-yl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@@H]2CN(C/C=C/c3ccco3)CC[C@@H]2N1Cc1cccc(F)c1
InChIInChI=1S/C22H25FN2O2/c23-19-5-1-4-17(14-19)15-25-21-10-12-24(16-18(21)8-9-22(25)26)11-2-6-20-7-3-13-27-20/h1-7,13-14,18,21H,8-12,15-16H2/b6-2+/t18-,21+/m1/s1
InChIKeyVOOZUUYPYRYKNI-DMVJHLPVSA-N
XLogP3.94
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,8aS)-1-[(3-fluorophenyl)methyl]-6-[(E)-3-(furan-2-yl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aR,8aS)-6-[3-(furan-2-yl)prop-2-enyl]-1-[(3,4,5-trimethoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 91940332
(4aS,8aR)-1-(2-aminoethyl)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56906825
(4aR,8aS)-6-[3-(furan-2-yl)prop-2-enyl]-1-[2-(3-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 91940381
(4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(3-methoxyphenyl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42375914
(4aR,8aS)-6-[(E)-3-(furan-2-yl)prop-2-enyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133122800
(4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-(furan-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42471535
(4aS,8aR)-6-[(3-methylphenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133115959
(4aR,8aS)-6-[(3-fluorophenyl)methyl]-1-[2-(1H-imidazol-5-yl)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133127214
(4aS,8aR)-1-(1,3-benzodioxol-5-ylmethyl)-6-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133132988
(4aR,8aS)-1-[(4-methoxyphenyl)methyl]-6-[3-(2-methoxyphenyl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 91940032
3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-[3-(furan-2-yl)prop-2-enyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 74497881
(4aR,8aS)-6-[(2,4-dimethylphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42237410

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-[(3-fluorophenyl)methyl]-6-[(E)-3-(furan-2-yl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-1-[(3-fluorophenyl)methyl]-6-[(E)-3-(furan-2-yl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 118755150) is (4aR,8aS)-1-[(3-fluorophenyl)methyl]-6-[(E)-3-(furan-2-yl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-1-[(3-fluorophenyl)methyl]-6-[(E)-3-(furan-2-yl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-1-[(3-fluorophenyl)methyl]-6-[(E)-3-(furan-2-yl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C1CC[C@@H]2CN(C/C=C/c3ccco3)CC[C@@H]2N1Cc1cccc(F)c1.
What is the InChIKey of (4aR,8aS)-1-[(3-fluorophenyl)methyl]-6-[(E)-3-(furan-2-yl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is VOOZUUYPYRYKNI-DMVJHLPVSA-N. The full InChI is InChI=1S/C22H25FN2O2/c23-19-5-1-4-17(14-19)15-25-21-10-12-24(16-18(21)8-9-22(25)26)11-2-6-20-7-3-13-27-20/h1-7,13-14,18,21H,8-12,15-16H2/b6-2+/t18-,21+/m1/s1.
What are the key properties of (4aR,8aS)-1-[(3-fluorophenyl)methyl]-6-[(E)-3-(furan-2-yl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-1-[(3-fluorophenyl)methyl]-6-[(E)-3-(furan-2-yl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 368.45 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-[(3-fluorophenyl)methyl]-6-[(E)-3-(furan-2-yl)prop-2-enyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 118755150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).