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

C22H25F2N3O — CID 26348657

IUPAC1-[(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
SMILESO=C(Cc1cccc(F)c1F)N1CCC[C@@H]2CN(Cc3ccccn3)CC[C@@H]21
InChIInChI=1S/C22H25F2N3O/c23-19-8-3-5-16(22(19)24)13-21(28)27-11-4-6-17-14-26(12-9-20(17)27)15-18-7-1-2-10-25-18/h1-3,5,7-8,10,17,20H,4,6,9,11-15H2/t17-,20+/m1/s1
InChIKeyAPRVXGKGPBFECD-XLIONFOSSA-N
MW385.46 g/mol
LogP3.42
Rot. Bonds4

About 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

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 (PubChem CID 26348657) has the molecular formula C22H25F2N3O and a molecular weight of 385.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID26348657
Molecular FormulaC22H25F2N3O
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name1-[(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
SMILESO=C(Cc1cccc(F)c1F)N1CCC[C@@H]2CN(Cc3ccccn3)CC[C@@H]21
InChIInChI=1S/C22H25F2N3O/c23-19-8-3-5-16(22(19)24)13-21(28)27-11-4-6-17-14-26(12-9-20(17)27)15-18-7-1-2-10-25-18/h1-3,5,7-8,10,17,20H,4,6,9,11-15H2/t17-,20+/m1/s1
InChIKeyAPRVXGKGPBFECD-XLIONFOSSA-N
XLogP3.42
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

2-(2,3-difluorophenyl)-1-[(1S,6S)-3-(3-pyrazol-1-ylpropyl)-3,7-diazabicyclo[4.2.0]octan-7-yl]ethanone
CID 138807709
1-[(2-fluorophenyl)methyl]-4-(pyridin-2-ylmethyl)piperazine;oxalic acid
CID 2926624
1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(2-methylphenyl)ethanone
CID 126465227
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
(3aS,6aR)-2-(pyridin-2-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 156899177
(3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 171695652
2-[(3-chloropiperidin-1-yl)methyl]pyridine
CID 63386992
1-(2-cyclopentylpyrrolidin-1-yl)-2-(2-hydroxyphenyl)ethanone
CID 78916994
(3aR,5S,7aR)-1-[2-(2,3-difluorophenyl)acetyl]-N-methyl-N-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155865310
1-[2-fluoro-6-[[(3R,4S)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]phenyl]ethanone
CID 96503542
1-[2-fluoro-6-[[(3R,4R)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]phenyl]ethanone
CID 124866036
[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyridin-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-thiophen-2-ylmethanone
CID 71532111

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1cccc(F)c1F)N1CCC[C@@H]2CN(Cc3ccccn3)CC[C@@H]21.
What is the InChIKey of 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?
The InChIKey is APRVXGKGPBFECD-XLIONFOSSA-N. The full InChI is InChI=1S/C22H25F2N3O/c23-19-8-3-5-16(22(19)24)13-21(28)27-11-4-6-17-14-26(12-9-20(17)27)15-18-7-1-2-10-25-18/h1-3,5,7-8,10,17,20H,4,6,9,11-15H2/t17-,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 385.46 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 26348657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).