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

C23H29FN2O2 — CID 29184698

IUPAC1-[(4aR,8aS)-1-(cyclohexene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone
SMILESO=C(Cc1ccccc1F)N1CC[C@H]2[C@H](CCCN2C(=O)C2=CCCCC2)C1
InChIInChI=1S/C23H29FN2O2/c24-20-11-5-4-9-18(20)15-22(27)25-14-12-21-19(16-25)10-6-13-26(21)23(28)17-7-2-1-3-8-17/h4-5,7,9,11,19,21H,1-3,6,8,10,12-16H2/t19-,21+/m1/s1
InChIKeyIYBKJQHSBFIAFZ-CTNGQTDRSA-N
MW384.50 g/mol
LogP3.71
Rot. Bonds3

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

1-[(4aR,8aS)-1-(cyclohexene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 29184698) has the molecular formula C23H29FN2O2 and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-[(4aR,8aS)-1-(cyclohexene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(4aR,8aS)-1-(cyclohexene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone
PubChem CID29184698
Molecular FormulaC23H29FN2O2
Molecular Weight384.50 g/mol
Exact Mass384.22
IUPAC Name1-[(4aR,8aS)-1-(cyclohexene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone
SMILESO=C(Cc1ccccc1F)N1CC[C@H]2[C@H](CCCN2C(=O)C2=CCCCC2)C1
InChIInChI=1S/C23H29FN2O2/c24-20-11-5-4-9-18(20)15-22(27)25-14-12-21-19(16-25)10-6-13-26(21)23(28)17-7-2-1-3-8-17/h4-5,7,9,11,19,21H,1-3,6,8,10,12-16H2/t19-,21+/m1/s1
InChIKeyIYBKJQHSBFIAFZ-CTNGQTDRSA-N
XLogP3.71
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-1-(cyclohexene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone?
The IUPAC name of 1-[(4aR,8aS)-1-(cyclohexene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone (CID 29184698) is 1-[(4aR,8aS)-1-(cyclohexene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(4aR,8aS)-1-(cyclohexene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 1-[(4aR,8aS)-1-(cyclohexene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone is O=C(Cc1ccccc1F)N1CC[C@H]2[C@H](CCCN2C(=O)C2=CCCCC2)C1.
What is the InChIKey of 1-[(4aR,8aS)-1-(cyclohexene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone?
The InChIKey is IYBKJQHSBFIAFZ-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H29FN2O2/c24-20-11-5-4-9-18(20)15-22(27)25-14-12-21-19(16-25)10-6-13-26(21)23(28)17-7-2-1-3-8-17/h4-5,7,9,11,19,21H,1-3,6,8,10,12-16H2/t19-,21+/m1/s1.
What are the key properties of 1-[(4aR,8aS)-1-(cyclohexene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone?
1-[(4aR,8aS)-1-(cyclohexene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 384.50 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-1-(cyclohexene-1-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 29184698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).