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

C25H28F2N2O3 — CID 42470826

IUPAC1-[(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
SMILESO=C(CCOc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C25H28F2N2O3/c26-20-13-18(14-21(27)16-20)15-25(31)29-10-4-5-19-17-28(11-8-23(19)29)24(30)9-12-32-22-6-2-1-3-7-22/h1-3,6-7,13-14,16,19,23H,4-5,8-12,15,17H2/t19-,23+/m1/s1
InChIKeyIBYGERICHNNKJD-XXBNENTESA-N
MW442.51 g/mol
LogP3.82
Rot. Bonds6

About 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

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 (PubChem CID 42470826) has the molecular formula C25H28F2N2O3 and a molecular weight of 442.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID42470826
Molecular FormulaC25H28F2N2O3
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name1-[(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
SMILESO=C(CCOc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C25H28F2N2O3/c26-20-13-18(14-21(27)16-20)15-25(31)29-10-4-5-19-17-28(11-8-23(19)29)24(30)9-12-32-22-6-2-1-3-7-22/h1-3,6-7,13-14,16,19,23H,4-5,8-12,15,17H2/t19-,23+/m1/s1
InChIKeyIBYGERICHNNKJD-XXBNENTESA-N
XLogP3.82
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

1-[(4aR,8aS)-1-[2-(2,3,4-trifluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
CID 42190482
1-[(4aR,8aS)-1-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
CID 42449366
1-[(4aR,8aR)-6-(3-methoxybenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-fluorophenyl)ethanone
CID 42437006
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-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 66291437
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-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-3-phenoxypropan-1-one
CID 70753353
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-phenoxyoctane-1,5-dione
CID 158776453
1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-3-phenoxypropan-1-one
CID 50983338
1-[(4aR,8aS)-6-acetyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-4-phenylbutan-1-one
CID 56856589
1-[(4aS,8aS)-1-benzyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-(3-fluorophenyl)propan-1-one
CID 97015516
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCOc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)Cc2cc(F)cc(F)c2)C1.
What is the InChIKey of 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?
The InChIKey is IBYGERICHNNKJD-XXBNENTESA-N. The full InChI is InChI=1S/C25H28F2N2O3/c26-20-13-18(14-21(27)16-20)15-25(31)29-10-4-5-19-17-28(11-8-23(19)29)24(30)9-12-32-22-6-2-1-3-7-22/h1-3,6-7,13-14,16,19,23H,4-5,8-12,15,17H2/t19-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 442.51 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42470826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).