1-[(4aS,8aS)-5-[2-[(4-fluorophenyl)methyl]pyridine-4-carbonyl]-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone

C24H28FN3O2 — CID 110140511

IUPAC1-[(4aS,8aS)-5-[2-[(4-fluorophenyl)methyl]pyridine-4-carbonyl]-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]2N(C(=O)c3ccnc(Cc4ccc(F)cc4)c3)CCC[C@@]21C
InChIInChI=1S/C24H28FN3O2/c1-17(29)28-14-3-5-22-24(28,2)11-4-13-27(22)23(30)19-10-12-26-21(16-19)15-18-6-8-20(25)9-7-18/h6-10,12,16,22H,3-5,11,13-15H2,1-2H3/t22-,24-/m0/s1
InChIKeyPFYLGJKIJQIVTK-UPVQGACJSA-N
MW409.51 g/mol
LogP3.82
Rot. Bonds3

About 1-[(4aS,8aS)-5-[2-[(4-fluorophenyl)methyl]pyridine-4-carbonyl]-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone

1-[(4aS,8aS)-5-[2-[(4-fluorophenyl)methyl]pyridine-4-carbonyl]-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone (PubChem CID 110140511) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-[(4aS,8aS)-5-[2-[(4-fluorophenyl)methyl]pyridine-4-carbonyl]-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-5-[2-[(4-fluorophenyl)methyl]pyridine-4-carbonyl]-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
PubChem CID110140511
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name1-[(4aS,8aS)-5-[2-[(4-fluorophenyl)methyl]pyridine-4-carbonyl]-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H]2N(C(=O)c3ccnc(Cc4ccc(F)cc4)c3)CCC[C@@]21C
InChIInChI=1S/C24H28FN3O2/c1-17(29)28-14-3-5-22-24(28,2)11-4-13-27(22)23(30)19-10-12-26-21(16-19)15-18-6-8-20(25)9-7-18/h6-10,12,16,22H,3-5,11,13-15H2,1-2H3/t22-,24-/m0/s1
InChIKeyPFYLGJKIJQIVTK-UPVQGACJSA-N
XLogP3.82
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(4aS,8aR)-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1,5-naphthyridin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone
CID 110133490
1-[(4aR,8aS)-5-[6-[(2-fluorophenyl)methyl]pyridine-3-carbonyl]-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110140487
1-[(4aR,8aS)-8a-methyl-5-(pyrimidine-4-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110132125
1-[(4aR,8aS)-5-(4-methoxybenzoyl)-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110138263
1-[(4aS,8aS)-8a-methyl-5-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110133527
1-[(4aS,8aS)-8a-methyl-5-(1,3-thiazole-5-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110140196
1-[(4aS,8aR)-4a-methyl-5-(5-methylpyrazine-2-carbonyl)-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110138783
1-[(4aS,8aS)-8a-methyl-5-(4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carbonyl)-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110141548
[(4aS,8aS)-4a,5-dimethyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 110133543
6-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridine-1-carbonyl]-5-methyl-3-propylthieno[2,3-d]pyrimidin-4-one
CID 110133667
[(2S)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-[2-[(3-fluorophenyl)methyl]-4-pyridinyl]methanone
CID 129455330
1-[(4aS,8aS)-5-acetyl-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-1,5-naphthyridin-1-yl]-2-piperidin-1-ylethanone
CID 110141479

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-5-[2-[(4-fluorophenyl)methyl]pyridine-4-carbonyl]-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
The IUPAC name of 1-[(4aS,8aS)-5-[2-[(4-fluorophenyl)methyl]pyridine-4-carbonyl]-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone (CID 110140511) is 1-[(4aS,8aS)-5-[2-[(4-fluorophenyl)methyl]pyridine-4-carbonyl]-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(4aS,8aS)-5-[2-[(4-fluorophenyl)methyl]pyridine-4-carbonyl]-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
The canonical SMILES for 1-[(4aS,8aS)-5-[2-[(4-fluorophenyl)methyl]pyridine-4-carbonyl]-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone is CC(=O)N1CCC[C@@H]2N(C(=O)c3ccnc(Cc4ccc(F)cc4)c3)CCC[C@@]21C.
What is the InChIKey of 1-[(4aS,8aS)-5-[2-[(4-fluorophenyl)methyl]pyridine-4-carbonyl]-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
The InChIKey is PFYLGJKIJQIVTK-UPVQGACJSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-17(29)28-14-3-5-22-24(28,2)11-4-13-27(22)23(30)19-10-12-26-21(16-19)15-18-6-8-20(25)9-7-18/h6-10,12,16,22H,3-5,11,13-15H2,1-2H3/t22-,24-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-5-[2-[(4-fluorophenyl)methyl]pyridine-4-carbonyl]-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone?
1-[(4aS,8aS)-5-[2-[(4-fluorophenyl)methyl]pyridine-4-carbonyl]-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone has a molecular weight of 409.51 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-5-[2-[(4-fluorophenyl)methyl]pyridine-4-carbonyl]-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone is sourced from PubChem (CID 110140511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).