3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepin-8-yl]phenol

C26H19FN6O2 — CID 145036972

IUPAC3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepin-8-yl]phenol
SMILESCOc1cncc(-c2ccc3[nH]nc(-c4nc5c([nH]4)C(c4cc(O)cc(F)c4)=CC=CN5)c3c2)c1
InChIInChI=1S/C26H19FN6O2/c1-35-19-9-16(12-28-13-19)14-4-5-22-21(10-14)24(33-32-22)26-30-23-20(3-2-6-29-25(23)31-26)15-7-17(27)11-18(34)8-15/h2-13,29,34H,1H3,(H,30,31)(H,32,33)
InChIKeyLJNIEQUBQCCJMH-UHFFFAOYSA-N
MW466.48 g/mol
LogP5.24
Rot. Bonds4

About 3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepin-8-yl]phenol

3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepin-8-yl]phenol (PubChem CID 145036972) has the molecular formula C26H19FN6O2 and a molecular weight of 466.48 g/mol. Its IUPAC name is 3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepin-8-yl]phenol.

Molecular Properties

Compound Name3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepin-8-yl]phenol
PubChem CID145036972
Molecular FormulaC26H19FN6O2
Molecular Weight466.48 g/mol
Exact Mass466.16
IUPAC Name3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepin-8-yl]phenol
SMILESCOc1cncc(-c2ccc3[nH]nc(-c4nc5c([nH]4)C(c4cc(O)cc(F)c4)=CC=CN5)c3c2)c1
InChIInChI=1S/C26H19FN6O2/c1-35-19-9-16(12-28-13-19)14-4-5-22-21(10-14)24(33-32-22)26-30-23-20(3-2-6-29-25(23)31-26)15-7-17(27)11-18(34)8-15/h2-13,29,34H,1H3,(H,30,31)(H,32,33)
InChIKeyLJNIEQUBQCCJMH-UHFFFAOYSA-N
XLogP5.24
TPSA111.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.48
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-((4-Fluoro-2-methyl-1H-indol-5-yl)oxy)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-ol
CID 9948660
4-[8-Methoxy-2-[(1-methylpyrazol-4-yl)amino]quinazolin-6-yl]phenol
CID 162423119
7-(3,4-Dimethoxyphenyl)-N-1H-indazol-6-ylimidazo[1,2-c]pyrimidin-5-amine
CID 9952136
[7-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridin-5-yl]methanol
CID 42634230
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1S)-1-(3,4,5-trifluorophenyl)propyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine
CID 50898349
7-[1-(4-Fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine
CID 53316730
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[(1R)-1-(3,4,5-trifluorophenyl)propyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine
CID 53319366
3-[3-Methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)propyl]-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine
CID 53324650
3-(4-fluoro-1H-indazol-5-yl)-6-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 135223478
3-(4-fluoro-1H-indazol-5-yl)-6-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 135227299
3-(4-fluoro-1H-indazol-5-yl)-6-(4-fluoro-3-propan-2-yloxyphenyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 135227324
3-(4-fluoro-1H-indazol-5-yl)-6-(4-fluoro-3-prop-2-ynoxyphenyl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 135227351

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepin-8-yl]phenol?
The IUPAC name of 3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepin-8-yl]phenol (CID 145036972) is 3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepin-8-yl]phenol.
What is the SMILES notation for 3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepin-8-yl]phenol?
The canonical SMILES for 3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepin-8-yl]phenol is COc1cncc(-c2ccc3[nH]nc(-c4nc5c([nH]4)C(c4cc(O)cc(F)c4)=CC=CN5)c3c2)c1.
What is the InChIKey of 3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepin-8-yl]phenol?
The InChIKey is LJNIEQUBQCCJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN6O2/c1-35-19-9-16(12-28-13-19)14-4-5-22-21(10-14)24(33-32-22)26-30-23-20(3-2-6-29-25(23)31-26)15-7-17(27)11-18(34)8-15/h2-13,29,34H,1H3,(H,30,31)(H,32,33).
What are the key properties of 3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepin-8-yl]phenol?
3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepin-8-yl]phenol has a molecular weight of 466.48 g/mol, XLogP of 5.24, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-indazol-3-yl]-1,4-dihydroimidazo[4,5-b]azepin-8-yl]phenol is sourced from PubChem (CID 145036972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).