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

C24H28FN3O2 — CID 110140487

IUPAC1-[(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
SMILESCC(=O)N1CCC[C@H]2N(C(=O)c3ccc(Cc4ccccc4F)nc3)CCC[C@@]21C
InChIInChI=1S/C24H28FN3O2/c1-17(29)28-14-5-9-22-24(28,2)12-6-13-27(22)23(30)19-10-11-20(26-16-19)15-18-7-3-4-8-21(18)25/h3-4,7-8,10-11,16,22H,5-6,9,12-15H2,1-2H3/t22-,24+/m1/s1
InChIKeyLIRONERCGBIHBQ-VWNXMTODSA-N
MW409.51 g/mol
LogP3.82
Rot. Bonds3

About 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

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 (PubChem CID 110140487) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID110140487
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name1-[(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
SMILESCC(=O)N1CCC[C@H]2N(C(=O)c3ccc(Cc4ccccc4F)nc3)CCC[C@@]21C
InChIInChI=1S/C24H28FN3O2/c1-17(29)28-14-5-9-22-24(28,2)12-6-13-27(22)23(30)19-10-11-20(26-16-19)15-18-7-3-4-8-21(18)25/h3-4,7-8,10-11,16,22H,5-6,9,12-15H2,1-2H3/t22-,24+/m1/s1
InChIKeyLIRONERCGBIHBQ-VWNXMTODSA-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

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
1-[(4aR,8aS)-5-(4-methoxybenzoyl)-8a-methyl-3,4,4a,6,7,8-hexahydro-2H-1,5-naphthyridin-1-yl]ethanone
CID 110138263
[6-[(2-fluorophenyl)methyl]-3-pyridinyl]-[(4S)-4-hydroxyazepan-1-yl]methanone
CID 125015399
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
4-[6-[(2-fluorophenyl)methyl]pyridine-3-carbonyl]-2-methylmorpholine-2-carboxamide
CID 110090396
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
(2-ethylpiperidin-1-yl)-[6-[2-(2-fluorophenyl)ethylamino]-3-pyridinyl]methanone
CID 109158502
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
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
[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-[6-(2-ethylimidazol-1-yl)-3-pyridinyl]methanone
CID 110140427

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCC[C@H]2N(C(=O)c3ccc(Cc4ccccc4F)nc3)CCC[C@@]21C.
What is the InChIKey of 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?
The InChIKey is LIRONERCGBIHBQ-VWNXMTODSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-17(29)28-14-5-9-22-24(28,2)12-6-13-27(22)23(30)19-10-11-20(26-16-19)15-18-7-3-4-8-21(18)25/h3-4,7-8,10-11,16,22H,5-6,9,12-15H2,1-2H3/t22-,24+/m1/s1.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 110140487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).