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

C21H17F3N2O3 — CID 91405931

IUPAC7-[(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
SMILESCc1c(-n2c(O)c3c(c2O)[C@H]2C=CC3CC2)ccc2c(C(F)(F)F)cc(=O)[nH]c12
InChIInChI=1S/C21H17F3N2O3/c1-9-14(7-6-12-13(21(22,23)24)8-15(27)25-18(9)12)26-19(28)16-10-2-3-11(5-4-10)17(16)20(26)29/h2-3,6-8,10-11,28-29H,4-5H2,1H3,(H,25,27)/t10-,11?/m0/s1
InChIKeyZWYOYDHMVDVQIO-VUWPPUDQSA-N
MW402.37 g/mol
LogP4.59
Rot. Bonds1

About 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

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 (PubChem CID 91405931) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID91405931
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name7-[(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
SMILESCc1c(-n2c(O)c3c(c2O)[C@H]2C=CC3CC2)ccc2c(C(F)(F)F)cc(=O)[nH]c12
InChIInChI=1S/C21H17F3N2O3/c1-9-14(7-6-12-13(21(22,23)24)8-15(27)25-18(9)12)26-19(28)16-10-2-3-11(5-4-10)17(16)20(26)29/h2-3,6-8,10-11,28-29H,4-5H2,1H3,(H,25,27)/t10-,11?/m0/s1
InChIKeyZWYOYDHMVDVQIO-VUWPPUDQSA-N
XLogP4.59
TPSA78.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(-n2c(O)c3c(c2O)[C@H]2C=CC3CC2)ccc2c(C(F)(F)F)cc(=O)[nH]c12.
What is the InChIKey of 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?
The InChIKey is ZWYOYDHMVDVQIO-VUWPPUDQSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c1-9-14(7-6-12-13(21(22,23)24)8-15(27)25-18(9)12)26-19(28)16-10-2-3-11(5-4-10)17(16)20(26)29/h2-3,6-8,10-11,28-29H,4-5H2,1H3,(H,25,27)/t10-,11?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 402.37 g/mol, XLogP of 4.59, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91405931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).