1-[(4aR,8aR)-1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone

C24H29FN2O2 — CID 56853318

IUPAC1-[(4aR,8aR)-1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone
SMILESC/C(=C\c1ccco1)CN1CCC[C@@H]2CN(C(=O)Cc3ccc(F)cc3)CC[C@H]21
InChIInChI=1S/C24H29FN2O2/c1-18(14-22-5-3-13-29-22)16-26-11-2-4-20-17-27(12-10-23(20)26)24(28)15-19-6-8-21(25)9-7-19/h3,5-9,13-14,20,23H,2,4,10-12,15-17H2,1H3/b18-14+/t20-,23-/m1/s1
InChIKeyCDIICBHACCCPNY-VDDVWGNKSA-N
MW396.51 g/mol
LogP4.38
Rot. Bonds5

About 1-[(4aR,8aR)-1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone

1-[(4aR,8aR)-1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 56853318) has the molecular formula C24H29FN2O2 and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-[(4aR,8aR)-1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone
PubChem CID56853318
Molecular FormulaC24H29FN2O2
Molecular Weight396.51 g/mol
Exact Mass396.22
IUPAC Name1-[(4aR,8aR)-1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone
SMILESC/C(=C\c1ccco1)CN1CCC[C@@H]2CN(C(=O)Cc3ccc(F)cc3)CC[C@H]21
InChIInChI=1S/C24H29FN2O2/c1-18(14-22-5-3-13-29-22)16-26-11-2-4-20-17-27(12-10-23(20)26)24(28)15-19-6-8-21(25)9-7-19/h3,5-9,13-14,20,23H,2,4,10-12,15-17H2,1H3/b18-14+/t20-,23-/m1/s1
InChIKeyCDIICBHACCCPNY-VDDVWGNKSA-N
XLogP4.38
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4aR,8aR)-1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone with MolForge

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Related Compounds

1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(4-fluorophenyl)propan-2-one
CID 102727225
2-(4-fluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 2915380
1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(cyclohexen-1-yl)ethanone
CID 126466227
1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(4-fluorophenyl)ethanone
CID 124831498
1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 126466525
1-(3-aminopyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 62069201
1-[(4aS,7aS)-6-(3-methyl-1-benzofuran-2-carbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-(4-fluorophenyl)ethanone
CID 46956503
1-(2-cyclobutylpyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110871905
1-[(4aR,8aS)-1-(oxan-4-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
CID 29002080
furan-2-yl-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 81206244
N',1-bis[2-(4-fluorophenyl)acetyl]piperidine-3-carbohydrazide
CID 55738620
1-[(4aR,8aS)-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
CID 42470943

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[(4aR,8aR)-1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone (CID 56853318) is 1-[(4aR,8aR)-1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(4aR,8aR)-1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[(4aR,8aR)-1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone is C/C(=C\c1ccco1)CN1CCC[C@@H]2CN(C(=O)Cc3ccc(F)cc3)CC[C@H]21.
What is the InChIKey of 1-[(4aR,8aR)-1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is CDIICBHACCCPNY-VDDVWGNKSA-N. The full InChI is InChI=1S/C24H29FN2O2/c1-18(14-22-5-3-13-29-22)16-26-11-2-4-20-17-27(12-10-23(20)26)24(28)15-19-6-8-21(25)9-7-19/h3,5-9,13-14,20,23H,2,4,10-12,15-17H2,1H3/b18-14+/t20-,23-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone?
1-[(4aR,8aR)-1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 396.51 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-1-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 56853318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).