1-[(4aR,8aR)-6-(3-methoxybenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-fluorophenyl)ethanone

C24H27FN2O3 — CID 42437006

IUPAC1-[(4aR,8aR)-6-(3-methoxybenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-fluorophenyl)ethanone
SMILESCOc1cccc(C(=O)N2CC[C@@H]3[C@H](CCCN3C(=O)Cc3cccc(F)c3)C2)c1
InChIInChI=1S/C24H27FN2O3/c1-30-21-9-3-6-18(15-21)24(29)26-12-10-22-19(16-26)7-4-11-27(22)23(28)14-17-5-2-8-20(25)13-17/h2-3,5-6,8-9,13,15,19,22H,4,7,10-12,14,16H2,1H3/t19-,22-/m1/s1
InChIKeyCVOAOQCJMOPJKN-DENIHFKCSA-N
MW410.49 g/mol
LogP3.53
Rot. Bonds4

About 1-[(4aR,8aR)-6-(3-methoxybenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-fluorophenyl)ethanone

1-[(4aR,8aR)-6-(3-methoxybenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-fluorophenyl)ethanone (PubChem CID 42437006) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is 1-[(4aR,8aR)-6-(3-methoxybenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-6-(3-methoxybenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-fluorophenyl)ethanone
PubChem CID42437006
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name1-[(4aR,8aR)-6-(3-methoxybenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-fluorophenyl)ethanone
SMILESCOc1cccc(C(=O)N2CC[C@@H]3[C@H](CCCN3C(=O)Cc3cccc(F)c3)C2)c1
InChIInChI=1S/C24H27FN2O3/c1-30-21-9-3-6-18(15-21)24(29)26-12-10-22-19(16-26)7-4-11-27(22)23(28)14-17-5-2-8-20(25)13-17/h2-3,5-6,8-9,13,15,19,22H,4,7,10-12,14,16H2,1H3/t19-,22-/m1/s1
InChIKeyCVOAOQCJMOPJKN-DENIHFKCSA-N
XLogP3.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4aR,8aR)-6-(3-methoxybenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-fluorophenyl)ethanone with MolForge

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Related Compounds

1-[(4aR,8aR)-1-(3-methylthiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(3-methoxyphenyl)ethanone
CID 126467390
2-(3-fluorophenyl)-1-[(2R)-2-piperidin-4-ylpyrrolidin-1-yl]ethanone
CID 93394778
2-(3-fluorophenyl)-1-(2-piperidin-4-ylpyrrolidin-1-yl)ethanone
CID 60979358
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 48868563
2-(3-fluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 129427864
2-(3-methoxyphenyl)-1-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95314657
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,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 126466433
1-[(2R)-4-[3-[(3-fluorophenyl)methoxy]benzoyl]-2-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 124975618
2-(3-fluorophenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372637
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38388248
[3-(aminomethyl)phenyl]-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 81199131

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-6-(3-methoxybenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-fluorophenyl)ethanone?
The IUPAC name of 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) is 1-[(4aR,8aR)-6-(3-methoxybenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(4aR,8aR)-6-(3-methoxybenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-fluorophenyl)ethanone?
The canonical SMILES for 1-[(4aR,8aR)-6-(3-methoxybenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-fluorophenyl)ethanone is COc1cccc(C(=O)N2CC[C@@H]3[C@H](CCCN3C(=O)Cc3cccc(F)c3)C2)c1.
What is the InChIKey of 1-[(4aR,8aR)-6-(3-methoxybenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-fluorophenyl)ethanone?
The InChIKey is CVOAOQCJMOPJKN-DENIHFKCSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-30-21-9-3-6-18(15-21)24(29)26-12-10-22-19(16-26)7-4-11-27(22)23(28)14-17-5-2-8-20(25)13-17/h2-3,5-6,8-9,13,15,19,22H,4,7,10-12,14,16H2,1H3/t19-,22-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-6-(3-methoxybenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-fluorophenyl)ethanone?
1-[(4aR,8aR)-6-(3-methoxybenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-fluorophenyl)ethanone has a molecular weight of 410.49 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-6-(3-methoxybenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(3-fluorophenyl)ethanone is sourced from PubChem (CID 42437006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).