1-[(1R,2aR,8bR)-1-(hydroxymethyl)-2-(pyridin-3-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one

C20H20F3N3O2 — CID 54652480

IUPAC1-[(1R,2aR,8bR)-1-(hydroxymethyl)-2-(pyridin-3-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1cccnc1
InChIInChI=1S/C20H20F3N3O2/c21-20(22,23)8-18(28)26-11-16-19(14-5-1-2-6-15(14)26)17(12-27)25(16)10-13-4-3-7-24-9-13/h1-7,9,16-17,19,27H,8,10-12H2/t16-,17-,19+/m0/s1
InChIKeyMLJFMAHJLRFJJA-JENIJYKNSA-N
MW391.39 g/mol
LogP2.71
Rot. Bonds4

About 1-[(1R,2aR,8bR)-1-(hydroxymethyl)-2-(pyridin-3-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one

1-[(1R,2aR,8bR)-1-(hydroxymethyl)-2-(pyridin-3-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 54652480) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is 1-[(1R,2aR,8bR)-1-(hydroxymethyl)-2-(pyridin-3-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[(1R,2aR,8bR)-1-(hydroxymethyl)-2-(pyridin-3-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one
PubChem CID54652480
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name1-[(1R,2aR,8bR)-1-(hydroxymethyl)-2-(pyridin-3-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1cccnc1
InChIInChI=1S/C20H20F3N3O2/c21-20(22,23)8-18(28)26-11-16-19(14-5-1-2-6-15(14)26)17(12-27)25(16)10-13-4-3-7-24-9-13/h1-7,9,16-17,19,27H,8,10-12H2/t16-,17-,19+/m0/s1
InChIKeyMLJFMAHJLRFJJA-JENIJYKNSA-N
XLogP2.71
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,2aR,8bR)-1-(hydroxymethyl)-2-(pyridin-3-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one with MolForge

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Related Compounds

1-[(1S,2aR,8bR)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one
CID 54653004
[(1R,2aS,8bS)-1-(hydroxymethyl)-2-(pyridin-3-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-methoxyphenyl)methanone
CID 54653130
[(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(2-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone
CID 54652697
[(1R,2aR,8bR)-2-benzyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(oxan-4-yl)methanone
CID 54653588
[(1S,2aS,8bS)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-pyridin-3-ylmethanone
CID 54653808
1-[(1R,2aS,8bS)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]propan-1-one
CID 54653420
[(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)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653006
(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
1-[(1R,2aS,8bS)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone
CID 54652473
1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-(oxane-4-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone
CID 54653568
[(1R,2aS,8bS)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-methoxyphenyl)methanone
CID 54653322

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2aR,8bR)-1-(hydroxymethyl)-2-(pyridin-3-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[(1R,2aR,8bR)-1-(hydroxymethyl)-2-(pyridin-3-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one (CID 54652480) is 1-[(1R,2aR,8bR)-1-(hydroxymethyl)-2-(pyridin-3-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[(1R,2aR,8bR)-1-(hydroxymethyl)-2-(pyridin-3-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[(1R,2aR,8bR)-1-(hydroxymethyl)-2-(pyridin-3-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1cccnc1.
What is the InChIKey of 1-[(1R,2aR,8bR)-1-(hydroxymethyl)-2-(pyridin-3-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is MLJFMAHJLRFJJA-JENIJYKNSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c21-20(22,23)8-18(28)26-11-16-19(14-5-1-2-6-15(14)26)17(12-27)25(16)10-13-4-3-7-24-9-13/h1-7,9,16-17,19,27H,8,10-12H2/t16-,17-,19+/m0/s1.
What are the key properties of 1-[(1R,2aR,8bR)-1-(hydroxymethyl)-2-(pyridin-3-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one?
1-[(1R,2aR,8bR)-1-(hydroxymethyl)-2-(pyridin-3-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 391.39 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2aR,8bR)-1-(hydroxymethyl)-2-(pyridin-3-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 54652480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).