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

C25H27F3N2O3 — CID 42190482

IUPAC1-[(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
SMILESO=C(CCOc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)Cc2ccc(F)c(F)c2F)C1
InChIInChI=1S/C25H27F3N2O3/c26-20-9-8-17(24(27)25(20)28)15-23(32)30-12-4-5-18-16-29(13-10-21(18)30)22(31)11-14-33-19-6-2-1-3-7-19/h1-3,6-9,18,21H,4-5,10-16H2/t18-,21+/m1/s1
InChIKeyXKVZMIITBRMPPC-NQIIRXRSSA-N
MW460.50 g/mol
LogP3.95
Rot. Bonds6

About 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

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 (PubChem CID 42190482) has the molecular formula C25H27F3N2O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID42190482
Molecular FormulaC25H27F3N2O3
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Name1-[(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
SMILESO=C(CCOc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)Cc2ccc(F)c(F)c2F)C1
InChIInChI=1S/C25H27F3N2O3/c26-20-9-8-17(24(27)25(20)28)15-23(32)30-12-4-5-18-16-29(13-10-21(18)30)22(31)11-14-33-19-6-2-1-3-7-19/h1-3,6-9,18,21H,4-5,10-16H2/t18-,21+/m1/s1
InChIKeyXKVZMIITBRMPPC-NQIIRXRSSA-N
XLogP3.95
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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-[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-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 66291437
1-[(4aR,8aS)-6-[2-(2-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 56855519
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-[(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-[4-(2-aminoethoxy)piperidin-1-yl]-3-phenoxypropan-1-one
CID 82688164
1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 110638619
1-[3-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 56512509
1-[(3R)-3-aminopyrrolidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119410911
1-[(4aR,8aS)-6-(pyridin-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 26348657

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCOc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)Cc2ccc(F)c(F)c2F)C1.
What is the InChIKey of 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?
The InChIKey is XKVZMIITBRMPPC-NQIIRXRSSA-N. The full InChI is InChI=1S/C25H27F3N2O3/c26-20-9-8-17(24(27)25(20)28)15-23(32)30-12-4-5-18-16-29(13-10-21(18)30)22(31)11-14-33-19-6-2-1-3-7-19/h1-3,6-9,18,21H,4-5,10-16H2/t18-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 460.50 g/mol, XLogP of 3.95, 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-(2,3,4-trifluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one is sourced from PubChem (CID 42190482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).