3-[(1R)-2-[[11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]-1-hydroxyethyl]phenol

C23H21FN4O2 — CID 7435746

IUPAC3-[(1R)-2-[[11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]-1-hydroxyethyl]phenol
SMILESOc1cccc([C@@H](O)CNc2c3c(nc4cc(-c5ccc(F)cc5)nn24)CCC3)c1
InChIInChI=1S/C23H21FN4O2/c24-16-9-7-14(8-10-16)20-12-22-26-19-6-2-5-18(19)23(28(22)27-20)25-13-21(30)15-3-1-4-17(29)11-15/h1,3-4,7-12,21,25,29-30H,2,5-6,13H2/t21-/m0/s1
InChIKeyPHAZDODXVHSDDQ-NRFANRHFSA-N
MW404.45 g/mol
LogP3.88
Rot. Bonds5

About 3-[(1R)-2-[[11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]-1-hydroxyethyl]phenol

3-[(1R)-2-[[11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]-1-hydroxyethyl]phenol (PubChem CID 7435746) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 3-[(1R)-2-[[11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]-1-hydroxyethyl]phenol.

Molecular Properties

Compound Name3-[(1R)-2-[[11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]-1-hydroxyethyl]phenol
PubChem CID7435746
Molecular FormulaC23H21FN4O2
Molecular Weight404.45 g/mol
Exact Mass404.16
IUPAC Name3-[(1R)-2-[[11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]-1-hydroxyethyl]phenol
SMILESOc1cccc([C@@H](O)CNc2c3c(nc4cc(-c5ccc(F)cc5)nn24)CCC3)c1
InChIInChI=1S/C23H21FN4O2/c24-16-9-7-14(8-10-16)20-12-22-26-19-6-2-5-18(19)23(28(22)27-20)25-13-21(30)15-3-1-4-17(29)11-15/h1,3-4,7-12,21,25,29-30H,2,5-6,13H2/t21-/m0/s1
InChIKeyPHAZDODXVHSDDQ-NRFANRHFSA-N
XLogP3.88
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(1R)-2-[[11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]-1-hydroxyethyl]phenol with MolForge

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Related Compounds

3-[[2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]amino]propan-1-ol
CID 3596340
2-(4-fluorophenyl)-N-(2-methoxyethyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
CID 3230100
2-(3-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
CID 3230144
N-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
CID 3230142
N'-[2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]-N,N,2,2-tetramethylpropane-1,3-diamine
CID 1441779
[2,2-dimethyl-3-[[11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]propyl]-dimethylazanium
CID 7440614
11-(4-methylphenyl)-N-(2-pyridin-2-ylethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 1441157
2-chloro-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 18524600
2-[(11-thiophen-2-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl)amino]ethylazanium
CID 7435463
2-[(2-thiophen-2-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)amino]ethanol
CID 3230171
11-(3,5-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
CID 1434776
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 1441247

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2-[[11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]-1-hydroxyethyl]phenol?
The IUPAC name of 3-[(1R)-2-[[11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]-1-hydroxyethyl]phenol (CID 7435746) is 3-[(1R)-2-[[11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]-1-hydroxyethyl]phenol.
What is the SMILES notation for 3-[(1R)-2-[[11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]-1-hydroxyethyl]phenol?
The canonical SMILES for 3-[(1R)-2-[[11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]-1-hydroxyethyl]phenol is Oc1cccc([C@@H](O)CNc2c3c(nc4cc(-c5ccc(F)cc5)nn24)CCC3)c1.
What is the InChIKey of 3-[(1R)-2-[[11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]-1-hydroxyethyl]phenol?
The InChIKey is PHAZDODXVHSDDQ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21FN4O2/c24-16-9-7-14(8-10-16)20-12-22-26-19-6-2-5-18(19)23(28(22)27-20)25-13-21(30)15-3-1-4-17(29)11-15/h1,3-4,7-12,21,25,29-30H,2,5-6,13H2/t21-/m0/s1.
What are the key properties of 3-[(1R)-2-[[11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]-1-hydroxyethyl]phenol?
3-[(1R)-2-[[11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]-1-hydroxyethyl]phenol has a molecular weight of 404.45 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2-[[11-(4-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]amino]-1-hydroxyethyl]phenol is sourced from PubChem (CID 7435746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).