[(1S,2aS,8bS)-4-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-pyridin-4-ylmethanone

C24H20FN3O3 — CID 54652969

IUPAC[(1S,2aS,8bS)-4-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccncc1
InChIInChI=1S/C24H20FN3O3/c25-18-7-3-1-5-16(18)24(31)27-13-20-22(17-6-2-4-8-19(17)27)21(14-29)28(20)23(30)15-9-11-26-12-10-15/h1-12,20-22,29H,13-14H2/t20-,21-,22+/m1/s1
InChIKeyLGPPSARFXWHGGM-VSKRKVRLSA-N
MW417.44 g/mol
LogP2.85
Rot. Bonds3

About [(1S,2aS,8bS)-4-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-pyridin-4-ylmethanone

[(1S,2aS,8bS)-4-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-pyridin-4-ylmethanone (PubChem CID 54652969) has the molecular formula C24H20FN3O3 and a molecular weight of 417.44 g/mol. Its IUPAC name is [(1S,2aS,8bS)-4-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(1S,2aS,8bS)-4-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-pyridin-4-ylmethanone
PubChem CID54652969
Molecular FormulaC24H20FN3O3
Molecular Weight417.44 g/mol
Exact Mass417.15
IUPAC Name[(1S,2aS,8bS)-4-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccncc1
InChIInChI=1S/C24H20FN3O3/c25-18-7-3-1-5-16(18)24(31)27-13-20-22(17-6-2-4-8-19(17)27)21(14-29)28(20)23(30)15-9-11-26-12-10-15/h1-12,20-22,29H,13-14H2/t20-,21-,22+/m1/s1
InChIKeyLGPPSARFXWHGGM-VSKRKVRLSA-N
XLogP2.85
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,2aS,8bS)-4-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-pyridin-4-ylmethanone with MolForge

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Related Compounds

[(1R,2aR,8bR)-4-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-pyridin-3-ylmethanone
CID 54653315
(1R,2aR,8bR)-1-(hydroxymethyl)-N-phenyl-2-(pyridine-4-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653159
[(1S,2aR,8bR)-4-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone
CID 54653752
[(1R,2aR,8bR)-2-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone
CID 54653740
1-[(1R,2aS,8bS)-2-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-methoxyethanone
CID 54652636
(1R,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-(pyridine-4-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide
CID 54652741
(1S,2aS,8bS)-2-(2-fluorobenzoyl)-N-(4-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653336
1-[(1S,2aS,8bS)-2-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]ethanone
CID 54652748
(1R,2aR,8bR)-N-(2-fluorophenyl)-1-(hydroxymethyl)-4-(pyridine-3-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide
CID 54652827
[(1S,2aS,8bS)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopentylmethanone
CID 54653769
(1R,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-(pyridine-3-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide
CID 54653874
[(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone
CID 54653915

Frequently Asked Questions

What is the IUPAC name of [(1S,2aS,8bS)-4-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(1S,2aS,8bS)-4-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-pyridin-4-ylmethanone (CID 54652969) is [(1S,2aS,8bS)-4-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(1S,2aS,8bS)-4-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(1S,2aS,8bS)-4-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-pyridin-4-ylmethanone is O=C(c1ccccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccncc1.
What is the InChIKey of [(1S,2aS,8bS)-4-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-pyridin-4-ylmethanone?
The InChIKey is LGPPSARFXWHGGM-VSKRKVRLSA-N. The full InChI is InChI=1S/C24H20FN3O3/c25-18-7-3-1-5-16(18)24(31)27-13-20-22(17-6-2-4-8-19(17)27)21(14-29)28(20)23(30)15-9-11-26-12-10-15/h1-12,20-22,29H,13-14H2/t20-,21-,22+/m1/s1.
What are the key properties of [(1S,2aS,8bS)-4-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-pyridin-4-ylmethanone?
[(1S,2aS,8bS)-4-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-pyridin-4-ylmethanone has a molecular weight of 417.44 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2aS,8bS)-4-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 54652969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).