7-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one

C20H15F3N2O3 — CID 90719175

IUPAC7-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESCc1c(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)ccc2c(C(F)(F)F)cc(=O)[nH]c12
InChIInChI=1S/C20H15F3N2O3/c1-8-13(5-4-11-12(20(21,22)23)7-14(26)24-17(8)11)25-18(27)15-9-2-3-10(6-9)16(15)19(25)28/h2-5,7,9-10,27-28H,6H2,1H3,(H,24,26)/t9-,10+
InChIKeyQZXUFYBUEYAWJX-AOOOYVTPSA-N
MW388.35 g/mol
LogP4.20
Rot. Bonds1

About 7-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one

7-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 90719175) has the molecular formula C20H15F3N2O3 and a molecular weight of 388.35 g/mol. Its IUPAC name is 7-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID90719175
Molecular FormulaC20H15F3N2O3
Molecular Weight388.35 g/mol
Exact Mass388.10
IUPAC Name7-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESCc1c(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)ccc2c(C(F)(F)F)cc(=O)[nH]c12
InChIInChI=1S/C20H15F3N2O3/c1-8-13(5-4-11-12(20(21,22)23)7-14(26)24-17(8)11)25-18(27)15-9-2-3-10(6-9)16(15)19(25)28/h2-5,7,9-10,27-28H,6H2,1H3,(H,24,26)/t9-,10+
InChIKeyQZXUFYBUEYAWJX-AOOOYVTPSA-N
XLogP4.20
TPSA78.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one with MolForge

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Related Compounds

7-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one
CID 90743602
N-[3-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-5-(trifluoromethyl)phenyl]acetamide
CID 90810707
(1S,7R)-4-[4-amino-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90909788
2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 90926084
7-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one
CID 91227744
7-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
CID 91266761
8-Methyl-4-[4-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91398841
7-[(7R)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one
CID 91405931
N-[2-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-4-(trifluoromethyl)phenyl]acetamide
CID 91486474
7-[(4S,7R)-1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one
CID 91497948
7-(1,3-dihydroxy-4,7-dihydro-4,7-epoxyisoindol-2-yl)-4-(trifluoromethyl)-1H-quinolin-2-one
CID 91563366
(1S,7R)-4-[3-amino-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91612082

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 7-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one (CID 90719175) is 7-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 7-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 7-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one is Cc1c(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3C2)ccc2c(C(F)(F)F)cc(=O)[nH]c12.
What is the InChIKey of 7-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is QZXUFYBUEYAWJX-AOOOYVTPSA-N. The full InChI is InChI=1S/C20H15F3N2O3/c1-8-13(5-4-11-12(20(21,22)23)7-14(26)24-17(8)11)25-18(27)15-9-2-3-10(6-9)16(15)19(25)28/h2-5,7,9-10,27-28H,6H2,1H3,(H,24,26)/t9-,10+.
What are the key properties of 7-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one?
7-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 388.35 g/mol, XLogP of 4.20, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-8-methyl-4-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 90719175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).