1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(3-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one

C22H23F3N2O3 — CID 54653365

IUPAC1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(3-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one
SMILESCOc1cccc(CN2[C@@H]3CN(C(=O)CC(F)(F)F)c4ccccc4[C@@H]3[C@@H]2CO)c1
InChIInChI=1S/C22H23F3N2O3/c1-30-15-6-4-5-14(9-15)11-26-18-12-27(20(29)10-22(23,24)25)17-8-3-2-7-16(17)21(18)19(26)13-28/h2-9,18-19,21,28H,10-13H2,1H3/t18-,19+,21+/m1/s1
InChIKeyNWDAXMAEIGIOJA-DYXWJJEUSA-N
MW420.43 g/mol
LogP3.32
Rot. Bonds5

About 1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(3-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one

1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(3-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 54653365) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is 1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(3-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(3-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one
PubChem CID54653365
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(3-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one
SMILESCOc1cccc(CN2[C@@H]3CN(C(=O)CC(F)(F)F)c4ccccc4[C@@H]3[C@@H]2CO)c1
InChIInChI=1S/C22H23F3N2O3/c1-30-15-6-4-5-14(9-15)11-26-18-12-27(20(29)10-22(23,24)25)17-8-3-2-7-16(17)21(18)19(26)13-28/h2-9,18-19,21,28H,10-13H2,1H3/t18-,19+,21+/m1/s1
InChIKeyNWDAXMAEIGIOJA-DYXWJJEUSA-N
XLogP3.32
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
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
[(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)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-methoxyphenyl)methanone
CID 54653322
(1S,2aR,8bR)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54652567
(1S,2aS,8bS)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54652566
[(1R,2aR,8bR)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone
CID 54653882
1-[(1S,2aS,8bS)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]ethanone
CID 54653287
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)-2-benzyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(oxan-4-yl)methanone
CID 54653588
(3S)-1-[3-(3-methoxyphenyl)propanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 124609743
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(3-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(3-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one (CID 54653365) is 1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(3-methoxyphenyl)methyl]-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,2aS,8bS)-1-(hydroxymethyl)-2-[(3-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(3-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one is COc1cccc(CN2[C@@H]3CN(C(=O)CC(F)(F)F)c4ccccc4[C@@H]3[C@@H]2CO)c1.
What is the InChIKey of 1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(3-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is NWDAXMAEIGIOJA-DYXWJJEUSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c1-30-15-6-4-5-14(9-15)11-26-18-12-27(20(29)10-22(23,24)25)17-8-3-2-7-16(17)21(18)19(26)13-28/h2-9,18-19,21,28H,10-13H2,1H3/t18-,19+,21+/m1/s1.
What are the key properties of 1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(3-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one?
1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(3-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 420.43 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(3-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 54653365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).