1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-(1,3-benzoxazol-2-yl)phenol;3-hydroxypyridine-2-carboxamide;naphthalene-1,5-diol;3-nitrophenol;nobelium;N-(2-oxo-1H-pyridin-4-yl)acetamide;phenol;3H-pteridin-4-one;3H-quinazolin-4-one;4-(1,2,4-triazol-1-yl)phenol;7-(trifluoromethyl)-1H-quinolin-4-one

C92H79F3N17No2O17- — CID 159616468

IUPAC1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-(1,3-benzoxazol-2-yl)phenol;3-hydroxypyridine-2-carboxamide;naphthalene-1,5-diol;3-nitrophenol;nobelium;N-(2-oxo-1H-pyridin-4-yl)acetamide;phenol;3H-pteridin-4-one;3H-quinazolin-4-one;4-(1,2,4-triazol-1-yl)phenol;7-(trifluoromethyl)-1H-quinolin-4-one
SMILESCC(=O)Nc1cc[nH]c(=O)c1.NC(=O)c1ncccc1O.O=[N+]([O-])c1cccc(O)c1.O=c1[nH]cnc2ccccc12.O=c1[nH]cnc2nccnc12.O=c1cc[nH]c2cc(C(F)(F)F)ccc12.Oc1[c-]cccc1.Oc1ccc(-n2cncn2)cc1.Oc1ccc2c3c1CCCN3CCC2.Oc1cccc2c(O)cccc12.Oc1ccccc1-c1nc2ccccc2o1.[No].[No]
InChIInChI=1S/C13H9NO2.C12H15NO.C10H6F3NO.C10H8O2.C8H7N3O.C8H6N2O.C7H8N2O2.C6H4N4O.C6H6N2O2.C6H5NO3.C6H5O.2No/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;14-11-6-5-9-3-1-7-13-8-2-4-10(11)12(9)13;11-10(12,13)6-1-2-7-8(5-6)14-4-3-9(7)15;11-9-5-1-3-7-8(9)4-2-6-10(7)12;12-8-3-1-7(2-4-8)11-6-9-5-10-11;11-8-6-3-1-2-4-7(6)9-5-10-8;1-5(10)9-6-2-3-8-7(11)4-6;11-6-4-5(9-3-10-6)8-2-1-7-4;7-6(10)5-4(9)2-1-3-8-5;8-6-3-1-2-5(4-6)7(9)10;7-6-4-2-1-3-5-6;;/h1-8,15H;5-6,14H,1-4,7-8H2;1-5H,(H,14,15);1-6,11-12H;1-6,12H;1-5H,(H,9,10,11);2-4H,1H3,(H2,8,9,10,11);1-3H,(H,8,9,10,11);1-3,9H,(H2,7,10);1-4,8H;1-4,7H;;/q;;;;;;;;;;-1;;
InChIKeyQKHIYPNAGVYXQE-UHFFFAOYSA-N
MW2269.74 g/mol
LogP14.41
Rot. Bonds5

About 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-(1,3-benzoxazol-2-yl)phenol;3-hydroxypyridine-2-carboxamide;naphthalene-1,5-diol;3-nitrophenol;nobelium;N-(2-oxo-1H-pyridin-4-yl)acetamide;phenol;3H-pteridin-4-one;3H-quinazolin-4-one;4-(1,2,4-triazol-1-yl)phenol;7-(trifluoromethyl)-1H-quinolin-4-one

1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-(1,3-benzoxazol-2-yl)phenol;3-hydroxypyridine-2-carboxamide;naphthalene-1,5-diol;3-nitrophenol;nobelium;N-(2-oxo-1H-pyridin-4-yl)acetamide;phenol;3H-pteridin-4-one;3H-quinazolin-4-one;4-(1,2,4-triazol-1-yl)phenol;7-(trifluoromethyl)-1H-quinolin-4-one (PubChem CID 159616468) has the molecular formula C92H79F3N17No2O17- and a molecular weight of 2269.74 g/mol. Its IUPAC name is 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-(1,3-benzoxazol-2-yl)phenol;3-hydroxypyridine-2-carboxamide;naphthalene-1,5-diol;3-nitrophenol;nobelium;N-(2-oxo-1H-pyridin-4-yl)acetamide;phenol;3H-pteridin-4-one;3H-quinazolin-4-one;4-(1,2,4-triazol-1-yl)phenol;7-(trifluoromethyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-(1,3-benzoxazol-2-yl)phenol;3-hydroxypyridine-2-carboxamide;naphthalene-1,5-diol;3-nitrophenol;nobelium;N-(2-oxo-1H-pyridin-4-yl)acetamide;phenol;3H-pteridin-4-one;3H-quinazolin-4-one;4-(1,2,4-triazol-1-yl)phenol;7-(trifluoromethyl)-1H-quinolin-4-one
PubChem CID159616468
Molecular FormulaC92H79F3N17No2O17-
Molecular Weight2269.74 g/mol
Exact Mass2268.78
IUPAC Name1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-(1,3-benzoxazol-2-yl)phenol;3-hydroxypyridine-2-carboxamide;naphthalene-1,5-diol;3-nitrophenol;nobelium;N-(2-oxo-1H-pyridin-4-yl)acetamide;phenol;3H-pteridin-4-one;3H-quinazolin-4-one;4-(1,2,4-triazol-1-yl)phenol;7-(trifluoromethyl)-1H-quinolin-4-one
SMILESCC(=O)Nc1cc[nH]c(=O)c1.NC(=O)c1ncccc1O.O=[N+]([O-])c1cccc(O)c1.O=c1[nH]cnc2ccccc12.O=c1[nH]cnc2nccnc12.O=c1cc[nH]c2cc(C(F)(F)F)ccc12.Oc1[c-]cccc1.Oc1ccc(-n2cncn2)cc1.Oc1ccc2c3c1CCCN3CCC2.Oc1cccc2c(O)cccc12.Oc1ccccc1-c1nc2ccccc2o1.[No].[No]
InChIInChI=1S/C13H9NO2.C12H15NO.C10H6F3NO.C10H8O2.C8H7N3O.C8H6N2O.C7H8N2O2.C6H4N4O.C6H6N2O2.C6H5NO3.C6H5O.2No/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;14-11-6-5-9-3-1-7-13-8-2-4-10(11)12(9)13;11-10(12,13)6-1-2-7-8(5-6)14-4-3-9(7)15;11-9-5-1-3-7-8(9)4-2-6-10(7)12;12-8-3-1-7(2-4-8)11-6-9-5-10-11;11-8-6-3-1-2-4-7(6)9-5-10-8;1-5(10)9-6-2-3-8-7(11)4-6;11-6-4-5(9-3-10-6)8-2-1-7-4;7-6(10)5-4(9)2-1-3-8-5;8-6-3-1-2-5(4-6)7(9)10;7-6-4-2-1-3-5-6;;/h1-8,15H;5-6,14H,1-4,7-8H2;1-5H,(H,14,15);1-6,11-12H;1-6,12H;1-5H,(H,9,10,11);2-4H,1H3,(H2,8,9,10,11);1-3H,(H,8,9,10,11);1-3,9H,(H2,7,10);1-4,8H;1-4,7H;;/q;;;;;;;;;;-1;;
InChIKeyQKHIYPNAGVYXQE-UHFFFAOYSA-N
XLogP14.41
TPSA533.04 Ų
H-Bond Donors14
H-Bond Acceptors27
Rotatable Bonds5
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002269.74
LogP ≤ 514.41
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-(1,3-benzoxazol-2-yl)phenol;3-hydroxypyridine-2-carboxamide;naphthalene-1,5-diol;3-nitrophenol;nobelium;N-(2-oxo-1H-pyridin-4-yl)acetamide;phenol;3H-pteridin-4-one;3H-quinazolin-4-one;4-(1,2,4-triazol-1-yl)phenol;7-(trifluoromethyl)-1H-quinolin-4-one with MolForge

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Related Compounds

1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-(1,3-benzoxazol-2-yl)phenol;3-hydroxypyridine-2-carboxamide;naphthalene-1,5-diol;nobelium;N-(2-oxo-1H-pyridin-4-yl)acetamide;phenol;3H-pteridin-4-one;3H-quinazolin-4-one;4-(1,2,4-triazol-1-yl)cyclohexa-1,3-dien-1-ol;7-(trifluoromethyl)-1H-quinolin-4-one
CID 158723844
1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-(1,3-benzoxazol-2-yl)phenol;4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile;3-hydroxypyridine-2-carboxamide;naphthalene-1,5-diol;N-(2-oxo-1H-pyridin-4-yl)acetamide;3H-pteridin-4-one;3H-quinazolin-4-one;4-(1,2,4-triazol-1-yl)phenol;7-(trifluoromethyl)-1H-quinolin-4-one
CID 159568184

Frequently Asked Questions

What is the IUPAC name of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-(1,3-benzoxazol-2-yl)phenol;3-hydroxypyridine-2-carboxamide;naphthalene-1,5-diol;3-nitrophenol;nobelium;N-(2-oxo-1H-pyridin-4-yl)acetamide;phenol;3H-pteridin-4-one;3H-quinazolin-4-one;4-(1,2,4-triazol-1-yl)phenol;7-(trifluoromethyl)-1H-quinolin-4-one?
The IUPAC name of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-(1,3-benzoxazol-2-yl)phenol;3-hydroxypyridine-2-carboxamide;naphthalene-1,5-diol;3-nitrophenol;nobelium;N-(2-oxo-1H-pyridin-4-yl)acetamide;phenol;3H-pteridin-4-one;3H-quinazolin-4-one;4-(1,2,4-triazol-1-yl)phenol;7-(trifluoromethyl)-1H-quinolin-4-one (CID 159616468) is 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-(1,3-benzoxazol-2-yl)phenol;3-hydroxypyridine-2-carboxamide;naphthalene-1,5-diol;3-nitrophenol;nobelium;N-(2-oxo-1H-pyridin-4-yl)acetamide;phenol;3H-pteridin-4-one;3H-quinazolin-4-one;4-(1,2,4-triazol-1-yl)phenol;7-(trifluoromethyl)-1H-quinolin-4-one.
What is the SMILES notation for 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-(1,3-benzoxazol-2-yl)phenol;3-hydroxypyridine-2-carboxamide;naphthalene-1,5-diol;3-nitrophenol;nobelium;N-(2-oxo-1H-pyridin-4-yl)acetamide;phenol;3H-pteridin-4-one;3H-quinazolin-4-one;4-(1,2,4-triazol-1-yl)phenol;7-(trifluoromethyl)-1H-quinolin-4-one?
The canonical SMILES for 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-(1,3-benzoxazol-2-yl)phenol;3-hydroxypyridine-2-carboxamide;naphthalene-1,5-diol;3-nitrophenol;nobelium;N-(2-oxo-1H-pyridin-4-yl)acetamide;phenol;3H-pteridin-4-one;3H-quinazolin-4-one;4-(1,2,4-triazol-1-yl)phenol;7-(trifluoromethyl)-1H-quinolin-4-one is CC(=O)Nc1cc[nH]c(=O)c1.NC(=O)c1ncccc1O.O=[N+]([O-])c1cccc(O)c1.O=c1[nH]cnc2ccccc12.O=c1[nH]cnc2nccnc12.O=c1cc[nH]c2cc(C(F)(F)F)ccc12.Oc1[c-]cccc1.Oc1ccc(-n2cncn2)cc1.Oc1ccc2c3c1CCCN3CCC2.Oc1cccc2c(O)cccc12.Oc1ccccc1-c1nc2ccccc2o1.[No].[No].
What is the InChIKey of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-(1,3-benzoxazol-2-yl)phenol;3-hydroxypyridine-2-carboxamide;naphthalene-1,5-diol;3-nitrophenol;nobelium;N-(2-oxo-1H-pyridin-4-yl)acetamide;phenol;3H-pteridin-4-one;3H-quinazolin-4-one;4-(1,2,4-triazol-1-yl)phenol;7-(trifluoromethyl)-1H-quinolin-4-one?
The InChIKey is QKHIYPNAGVYXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2.C12H15NO.C10H6F3NO.C10H8O2.C8H7N3O.C8H6N2O.C7H8N2O2.C6H4N4O.C6H6N2O2.C6H5NO3.C6H5O.2No/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;14-11-6-5-9-3-1-7-13-8-2-4-10(11)12(9)13;11-10(12,13)6-1-2-7-8(5-6)14-4-3-9(7)15;11-9-5-1-3-7-8(9)4-2-6-10(7)12;12-8-3-1-7(2-4-8)11-6-9-5-10-11;11-8-6-3-1-2-4-7(6)9-5-10-8;1-5(10)9-6-2-3-8-7(11)4-6;11-6-4-5(9-3-10-6)8-2-1-7-4;7-6(10)5-4(9)2-1-3-8-5;8-6-3-1-2-5(4-6)7(9)10;7-6-4-2-1-3-5-6;;/h1-8,15H;5-6,14H,1-4,7-8H2;1-5H,(H,14,15);1-6,11-12H;1-6,12H;1-5H,(H,9,10,11);2-4H,1H3,(H2,8,9,10,11);1-3H,(H,8,9,10,11);1-3,9H,(H2,7,10);1-4,8H;1-4,7H;;/q;;;;;;;;;;-1;;.
What are the key properties of 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-(1,3-benzoxazol-2-yl)phenol;3-hydroxypyridine-2-carboxamide;naphthalene-1,5-diol;3-nitrophenol;nobelium;N-(2-oxo-1H-pyridin-4-yl)acetamide;phenol;3H-pteridin-4-one;3H-quinazolin-4-one;4-(1,2,4-triazol-1-yl)phenol;7-(trifluoromethyl)-1H-quinolin-4-one?
1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-(1,3-benzoxazol-2-yl)phenol;3-hydroxypyridine-2-carboxamide;naphthalene-1,5-diol;3-nitrophenol;nobelium;N-(2-oxo-1H-pyridin-4-yl)acetamide;phenol;3H-pteridin-4-one;3H-quinazolin-4-one;4-(1,2,4-triazol-1-yl)phenol;7-(trifluoromethyl)-1H-quinolin-4-one has a molecular weight of 2269.74 g/mol, XLogP of 14.41, 5 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-(1,3-benzoxazol-2-yl)phenol;3-hydroxypyridine-2-carboxamide;naphthalene-1,5-diol;3-nitrophenol;nobelium;N-(2-oxo-1H-pyridin-4-yl)acetamide;phenol;3H-pteridin-4-one;3H-quinazolin-4-one;4-(1,2,4-triazol-1-yl)phenol;7-(trifluoromethyl)-1H-quinolin-4-one is sourced from PubChem (CID 159616468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).