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

C20H29FN2O — CID 56856716

IUPAC1-[(4aR,8aS)-1-(2-methylpropyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone
SMILESCC(C)CN1CCC[C@@H]2CN(C(=O)Cc3ccccc3F)CC[C@@H]21
InChIInChI=1S/C20H29FN2O/c1-15(2)13-22-10-5-7-17-14-23(11-9-19(17)22)20(24)12-16-6-3-4-8-18(16)21/h3-4,6,8,15,17,19H,5,7,9-14H2,1-2H3/t17-,19+/m1/s1
InChIKeyHOFRZIMUFLFZMI-MJGOQNOKSA-N
MW332.46 g/mol
LogP3.34
Rot. Bonds4

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

1-[(4aR,8aS)-1-(2-methylpropyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 56856716) has the molecular formula C20H29FN2O and a molecular weight of 332.46 g/mol. Its IUPAC name is 1-[(4aR,8aS)-1-(2-methylpropyl)-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-(2-methylpropyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone
PubChem CID56856716
Molecular FormulaC20H29FN2O
Molecular Weight332.46 g/mol
Exact Mass332.23
IUPAC Name1-[(4aR,8aS)-1-(2-methylpropyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone
SMILESCC(C)CN1CCC[C@@H]2CN(C(=O)Cc3ccccc3F)CC[C@@H]21
InChIInChI=1S/C20H29FN2O/c1-15(2)13-22-10-5-7-17-14-23(11-9-19(17)22)20(24)12-16-6-3-4-8-18(16)21/h3-4,6,8,15,17,19H,5,7,9-14H2,1-2H3/t17-,19+/m1/s1
InChIKeyHOFRZIMUFLFZMI-MJGOQNOKSA-N
XLogP3.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(4aR,8aS)-1-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone (CID 56856716) is 1-[(4aR,8aS)-1-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone is CC(C)CN1CCC[C@@H]2CN(C(=O)Cc3ccccc3F)CC[C@@H]21.
What is the InChIKey of 1-[(4aR,8aS)-1-(2-methylpropyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone?
The InChIKey is HOFRZIMUFLFZMI-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H29FN2O/c1-15(2)13-22-10-5-7-17-14-23(11-9-19(17)22)20(24)12-16-6-3-4-8-18(16)21/h3-4,6,8,15,17,19H,5,7,9-14H2,1-2H3/t17-,19+/m1/s1.
What are the key properties of 1-[(4aR,8aS)-1-(2-methylpropyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone?
1-[(4aR,8aS)-1-(2-methylpropyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 332.46 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-1-(2-methylpropyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 56856716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).