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

C19H13F3N2O3 — CID 91266761

IUPAC7-[(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
SMILESO=c1cc(C(F)(F)F)c2ccc(-n3c(O)c4c(c3O)[C@H]3C=C[C@@H]4C3)cc2[nH]1
InChIInChI=1S/C19H13F3N2O3/c20-19(21,22)12-7-14(25)23-13-6-10(3-4-11(12)13)24-17(26)15-8-1-2-9(5-8)16(15)18(24)27/h1-4,6-9,26-27H,5H2,(H,23,25)/t8-,9+
InChIKeyTXZGPBAOKLTFSF-DTORHVGOSA-N
MW374.32 g/mol
LogP3.89
Rot. Bonds1

About 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

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 (PubChem CID 91266761) has the molecular formula C19H13F3N2O3 and a molecular weight of 374.32 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]-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]-4-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID91266761
Molecular FormulaC19H13F3N2O3
Molecular Weight374.32 g/mol
Exact Mass374.09
IUPAC Name7-[(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
SMILESO=c1cc(C(F)(F)F)c2ccc(-n3c(O)c4c(c3O)[C@H]3C=C[C@@H]4C3)cc2[nH]1
InChIInChI=1S/C19H13F3N2O3/c20-19(21,22)12-7-14(25)23-13-6-10(3-4-11(12)13)24-17(26)15-8-1-2-9(5-8)16(15)18(24)27/h1-4,6-9,26-27H,5H2,(H,23,25)/t8-,9+
InChIKeyTXZGPBAOKLTFSF-DTORHVGOSA-N
XLogP3.89
TPSA78.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 53.89
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]-4-(trifluoromethyl)-1H-quinolin-2-one with MolForge

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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]-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]-4-(trifluoromethyl)-1H-quinolin-2-one (CID 91266761) is 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.
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]-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]-4-(trifluoromethyl)-1H-quinolin-2-one is O=c1cc(C(F)(F)F)c2ccc(-n3c(O)c4c(c3O)[C@H]3C=C[C@@H]4C3)cc2[nH]1.
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]-4-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is TXZGPBAOKLTFSF-DTORHVGOSA-N. The full InChI is InChI=1S/C19H13F3N2O3/c20-19(21,22)12-7-14(25)23-13-6-10(3-4-11(12)13)24-17(26)15-8-1-2-9(5-8)16(15)18(24)27/h1-4,6-9,26-27H,5H2,(H,23,25)/t8-,9+.
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]-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]-4-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 374.32 g/mol, XLogP of 3.89, 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]-4-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 91266761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).