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

C24H29FN2O2S — CID 56855519

IUPAC1-[(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
SMILESO=C(Cc1ccccc1F)N1CC[C@H]2[C@H](CCCN2C(=O)CCCc2cccs2)C1
InChIInChI=1S/C24H29FN2O2S/c25-21-10-2-1-6-18(21)16-24(29)26-14-12-22-19(17-26)7-4-13-27(22)23(28)11-3-8-20-9-5-15-30-20/h1-2,5-6,9-10,15,19,22H,3-4,7-8,11-14,16-17H2/t19-,22+/m1/s1
InChIKeyKRMNWTIRYSOVMK-KNQAVFIVSA-N
MW428.57 g/mol
LogP4.29
Rot. Bonds6

About 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

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 (PubChem CID 56855519) has the molecular formula C24H29FN2O2S and a molecular weight of 428.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID56855519
Molecular FormulaC24H29FN2O2S
Molecular Weight428.57 g/mol
Exact Mass428.19
IUPAC Name1-[(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
SMILESO=C(Cc1ccccc1F)N1CC[C@H]2[C@H](CCCN2C(=O)CCCc2cccs2)C1
InChIInChI=1S/C24H29FN2O2S/c25-21-10-2-1-6-18(21)16-24(29)26-14-12-22-19(17-26)7-4-13-27(22)23(28)11-3-8-20-9-5-15-30-20/h1-2,5-6,9-10,15,19,22H,3-4,7-8,11-14,16-17H2/t19-,22+/m1/s1
InChIKeyKRMNWTIRYSOVMK-KNQAVFIVSA-N
XLogP4.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-(2-fluorophenyl)-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110818292
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
1-[(3S)-3-anilinopiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 42216952
1-[2-(2-oxopropyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 79541205
(4aS,8aR)-1-propyl-6-(4-thiophen-2-ylbutanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56898397
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 113268887
1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 126466525
1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 102961373
ethyl (3R)-1-(4-thiophen-2-ylbutanoyl)piperidine-3-carboxylate
CID 51681583
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(2-fluorophenyl)butan-1-one
CID 110633948
1-(4-amino-3-ethylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 81457987

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cc1ccccc1F)N1CC[C@H]2[C@H](CCCN2C(=O)CCCc2cccs2)C1.
What is the InChIKey of 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?
The InChIKey is KRMNWTIRYSOVMK-KNQAVFIVSA-N. The full InChI is InChI=1S/C24H29FN2O2S/c25-21-10-2-1-6-18(21)16-24(29)26-14-12-22-19(17-26)7-4-13-27(22)23(28)11-3-8-20-9-5-15-30-20/h1-2,5-6,9-10,15,19,22H,3-4,7-8,11-14,16-17H2/t19-,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 428.57 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56855519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).