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

C24H31FN2O2 — CID 126466227

IUPAC1-[(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
SMILESO=C(Cc1ccc(F)cc1)N1CC[C@@H]2[C@H](CCCN2C(=O)CC2=CCCCC2)C1
InChIInChI=1S/C24H31FN2O2/c25-21-10-8-19(9-11-21)15-23(28)26-14-12-22-20(17-26)7-4-13-27(22)24(29)16-18-5-2-1-3-6-18/h5,8-11,20,22H,1-4,6-7,12-17H2/t20-,22-/m1/s1
InChIKeyVSOCNRLRWIIKDM-IFMALSPDSA-N
MW398.52 g/mol
LogP4.10
Rot. Bonds4

About 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

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 (PubChem CID 126466227) has the molecular formula C24H31FN2O2 and a molecular weight of 398.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID126466227
Molecular FormulaC24H31FN2O2
Molecular Weight398.52 g/mol
Exact Mass398.24
IUPAC Name1-[(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
SMILESO=C(Cc1ccc(F)cc1)N1CC[C@@H]2[C@H](CCCN2C(=O)CC2=CCCCC2)C1
InChIInChI=1S/C24H31FN2O2/c25-21-10-8-19(9-11-21)15-23(28)26-14-12-22-20(17-26)7-4-13-27(22)24(29)16-18-5-2-1-3-6-18/h5,8-11,20,22H,1-4,6-7,12-17H2/t20-,22-/m1/s1
InChIKeyVSOCNRLRWIIKDM-IFMALSPDSA-N
XLogP4.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-cyclobutylpyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110871905
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
2-(cyclohexen-1-yl)-1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 25452205
2-(cyclohexen-1-yl)-1-(2-pyrrolidin-2-ylpyrrolidin-1-yl)ethanone
CID 55213742
2-(4-fluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 2915380
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(cyclohexen-1-yl)ethanone
CID 63563096
(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidine-3-carboxylic acid
CID 81126342
1-[(4aR,8aS)-1-[2-(3,5-difluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
CID 42470826
1-[(4aR,8aS)-1-[2-(2-chlorophenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
CID 42327079
1-[(4aR,8aS)-6-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(4-methylsulfanylphenyl)ethanone
CID 30956859
1-[(4aR,8aS)-1-[2-(4-methylphenoxy)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(4-methoxyphenyl)ethanone
CID 42371887
1-(3-aminopyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 62069201

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1ccc(F)cc1)N1CC[C@@H]2[C@H](CCCN2C(=O)CC2=CCCCC2)C1.
What is the InChIKey of 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?
The InChIKey is VSOCNRLRWIIKDM-IFMALSPDSA-N. The full InChI is InChI=1S/C24H31FN2O2/c25-21-10-8-19(9-11-21)15-23(28)26-14-12-22-20(17-26)7-4-13-27(22)24(29)16-18-5-2-1-3-6-18/h5,8-11,20,22H,1-4,6-7,12-17H2/t20-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 398.52 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126466227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).