1-[(4aS,8aR)-1-(5-fluoro-1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methoxyethanone

C20H24FN3O3 — CID 133125587

IUPAC1-[(4aS,8aR)-1-(5-fluoro-1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H]2[C@@H](CCCN2C(=O)c2cc3cc(F)ccc3[nH]2)C1
InChIInChI=1S/C20H24FN3O3/c1-27-12-19(25)23-8-6-18-13(11-23)3-2-7-24(18)20(26)17-10-14-9-15(21)4-5-16(14)22-17/h4-5,9-10,13,18,22H,2-3,6-8,11-12H2,1H3/t13-,18+/m0/s1
InChIKeyGIRNENHYFVJPNA-SCLBCKFNSA-N
MW373.43 g/mol
LogP2.41
Rot. Bonds3

About 1-[(4aS,8aR)-1-(5-fluoro-1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methoxyethanone

1-[(4aS,8aR)-1-(5-fluoro-1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methoxyethanone (PubChem CID 133125587) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-[(4aS,8aR)-1-(5-fluoro-1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(4aS,8aR)-1-(5-fluoro-1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methoxyethanone
PubChem CID133125587
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Name1-[(4aS,8aR)-1-(5-fluoro-1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H]2[C@@H](CCCN2C(=O)c2cc3cc(F)ccc3[nH]2)C1
InChIInChI=1S/C20H24FN3O3/c1-27-12-19(25)23-8-6-18-13(11-23)3-2-7-24(18)20(26)17-10-14-9-15(21)4-5-16(14)22-17/h4-5,9-10,13,18,22H,2-3,6-8,11-12H2,1H3/t13-,18+/m0/s1
InChIKeyGIRNENHYFVJPNA-SCLBCKFNSA-N
XLogP2.41
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(4aS,8aR)-1-(5-fluoro-1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methoxyethanone with MolForge

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Related Compounds

(2-cyclopentylpyrrolidin-1-yl)-(5-fluoro-1H-indol-2-yl)methanone
CID 87042859
(5-fluoro-1H-indol-2-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99698506
[(4aR,8aS)-1-(5-methyl-1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-pyridin-2-ylmethanone
CID 29088321
(5-fluoro-1H-indol-2-yl)-[(3R)-3-(methylamino)pyrrolidin-1-yl]methanone
CID 24764568
2-methoxy-1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanone
CID 81205521
(5-fluoro-1H-indol-2-yl)-[(2S)-2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 124976851
ethyl 4-[(3R)-1-(5-fluoro-1H-indole-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
CID 42239803
[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-(5-fluoro-1H-indol-2-yl)methanone
CID 26315953
(2,6-dimethylmorpholin-4-yl)-(5-fluoro-1H-indol-2-yl)methanone
CID 4905053
(5-fluoro-1H-indol-2-yl)-(4-phenylpiperidin-1-yl)methanone
CID 39581642
1-[(4aR,8aR)-1-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone
CID 26340085
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

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aR)-1-(5-fluoro-1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methoxyethanone?
The IUPAC name of 1-[(4aS,8aR)-1-(5-fluoro-1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methoxyethanone (CID 133125587) is 1-[(4aS,8aR)-1-(5-fluoro-1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(4aS,8aR)-1-(5-fluoro-1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(4aS,8aR)-1-(5-fluoro-1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methoxyethanone is COCC(=O)N1CC[C@@H]2[C@@H](CCCN2C(=O)c2cc3cc(F)ccc3[nH]2)C1.
What is the InChIKey of 1-[(4aS,8aR)-1-(5-fluoro-1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methoxyethanone?
The InChIKey is GIRNENHYFVJPNA-SCLBCKFNSA-N. The full InChI is InChI=1S/C20H24FN3O3/c1-27-12-19(25)23-8-6-18-13(11-23)3-2-7-24(18)20(26)17-10-14-9-15(21)4-5-16(14)22-17/h4-5,9-10,13,18,22H,2-3,6-8,11-12H2,1H3/t13-,18+/m0/s1.
What are the key properties of 1-[(4aS,8aR)-1-(5-fluoro-1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methoxyethanone?
1-[(4aS,8aR)-1-(5-fluoro-1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methoxyethanone has a molecular weight of 373.43 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aR)-1-(5-fluoro-1H-indole-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methoxyethanone is sourced from PubChem (CID 133125587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).