10-[(4-fluorophenyl)methylideneamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-11-ol

C17H14FN3O — CID 91345190

IUPAC10-[(4-fluorophenyl)methylideneamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-11-ol
SMILESOc1c(/N=C/c2ccc(F)cc2)cc2c3c(c[nH]c13)CCN2
InChIInChI=1S/C17H14FN3O/c18-12-3-1-10(2-4-12)8-20-14-7-13-15-11(5-6-19-13)9-21-16(15)17(14)22/h1-4,7-9,19,21-22H,5-6H2/b20-8+
InChIKeyAACXEMAYXCJILL-DNTJNYDQSA-N
MW295.32 g/mol
LogP3.73
Rot. Bonds2

About 10-[(4-fluorophenyl)methylideneamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-11-ol

10-[(4-fluorophenyl)methylideneamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-11-ol (PubChem CID 91345190) has the molecular formula C17H14FN3O and a molecular weight of 295.32 g/mol. Its IUPAC name is 10-[(4-fluorophenyl)methylideneamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-11-ol.

Molecular Properties

Compound Name10-[(4-fluorophenyl)methylideneamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-11-ol
PubChem CID91345190
Molecular FormulaC17H14FN3O
Molecular Weight295.32 g/mol
Exact Mass295.11
IUPAC Name10-[(4-fluorophenyl)methylideneamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-11-ol
SMILESOc1c(/N=C/c2ccc(F)cc2)cc2c3c(c[nH]c13)CCN2
InChIInChI=1S/C17H14FN3O/c18-12-3-1-10(2-4-12)8-20-14-7-13-15-11(5-6-19-13)9-21-16(15)17(14)22/h1-4,7-9,19,21-22H,5-6H2/b20-8+
InChIKeyAACXEMAYXCJILL-DNTJNYDQSA-N
XLogP3.73
TPSA60.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 219050
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5-(Phenylazo)-8-hydroxyquinoline
CID 199506
3-[4-(4-Phenyl-piperidin-1-yl)-butyl]-1H-indol-5-ol
CID 44396396
7-Hydroxyindole
CID 2737651
5-[(2-Fluoroanilino)methyl]-8-quinolinol
CID 655278
7-Hydroxyellipticine
CID 125663
5-(Isopropylamino)quinolin-8-ol
CID 44466195
3-[4-(4-Phenyl-piperazin-1-yl)-butyl]-1H-indol-5-ol
CID 44396416
(5E)-5-[[2-(trifluoromethyl)phenyl]hydrazinylidene]quinolin-8-one
CID 4057115
3-[1-(3,3-diphenylpropyl)piperidin-4-yl]-1H-indol-5-ol
CID 9822850

Frequently Asked Questions

What is the IUPAC name of 10-[(4-fluorophenyl)methylideneamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-11-ol?
The IUPAC name of 10-[(4-fluorophenyl)methylideneamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-11-ol (CID 91345190) is 10-[(4-fluorophenyl)methylideneamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-11-ol.
What is the SMILES notation for 10-[(4-fluorophenyl)methylideneamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-11-ol?
The canonical SMILES for 10-[(4-fluorophenyl)methylideneamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-11-ol is Oc1c(/N=C/c2ccc(F)cc2)cc2c3c(c[nH]c13)CCN2.
What is the InChIKey of 10-[(4-fluorophenyl)methylideneamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-11-ol?
The InChIKey is AACXEMAYXCJILL-DNTJNYDQSA-N. The full InChI is InChI=1S/C17H14FN3O/c18-12-3-1-10(2-4-12)8-20-14-7-13-15-11(5-6-19-13)9-21-16(15)17(14)22/h1-4,7-9,19,21-22H,5-6H2/b20-8+.
What are the key properties of 10-[(4-fluorophenyl)methylideneamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-11-ol?
10-[(4-fluorophenyl)methylideneamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-11-ol has a molecular weight of 295.32 g/mol, XLogP of 3.73, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-fluorophenyl)methylideneamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-11-ol is sourced from PubChem (CID 91345190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).