2-[8-[(1R,2S,6R)-2-fluoro-6-(methylamino)cycloheptyl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol

C24H29FN6O2 — CID 174091165

IUPAC2-[8-[(1R,2S,6R)-2-fluoro-6-(methylamino)cycloheptyl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCN[C@@H]1CCC[C@H](F)[C@H](N2CCOc3cc(-c4ccc(-c5cnn(C)c5)cc4O)nnc32)C1
InChIInChI=1S/C24H29FN6O2/c1-26-17-4-3-5-19(25)21(11-17)31-8-9-33-23-12-20(28-29-24(23)31)18-7-6-15(10-22(18)32)16-13-27-30(2)14-16/h6-7,10,12-14,17,19,21,26,32H,3-5,8-9,11H2,1-2H3/t17-,19+,21-/m1/s1
InChIKeyFJSACAPCOODUGK-SLYNCCJLSA-N
MW452.53 g/mol
LogP3.32
Rot. Bonds4

About 2-[8-[(1R,2S,6R)-2-fluoro-6-(methylamino)cycloheptyl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol

2-[8-[(1R,2S,6R)-2-fluoro-6-(methylamino)cycloheptyl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (PubChem CID 174091165) has the molecular formula C24H29FN6O2 and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[8-[(1R,2S,6R)-2-fluoro-6-(methylamino)cycloheptyl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[8-[(1R,2S,6R)-2-fluoro-6-(methylamino)cycloheptyl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
PubChem CID174091165
Molecular FormulaC24H29FN6O2
Molecular Weight452.53 g/mol
Exact Mass452.23
IUPAC Name2-[8-[(1R,2S,6R)-2-fluoro-6-(methylamino)cycloheptyl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCN[C@@H]1CCC[C@H](F)[C@H](N2CCOc3cc(-c4ccc(-c5cnn(C)c5)cc4O)nnc32)C1
InChIInChI=1S/C24H29FN6O2/c1-26-17-4-3-5-19(25)21(11-17)31-8-9-33-23-12-20(28-29-24(23)31)18-7-6-15(10-22(18)32)16-13-27-30(2)14-16/h6-7,10,12-14,17,19,21,26,32H,3-5,8-9,11H2,1-2H3/t17-,19+,21-/m1/s1
InChIKeyFJSACAPCOODUGK-SLYNCCJLSA-N
XLogP3.32
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[8-[(1R,2S,6R)-2-fluoro-6-(methylamino)cycloheptyl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 162644974
6-(2-fluoro-6-methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyridazin-3-amine
CID 86710720
4-[2-Fluoro-5-methoxy-4-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenyl]pyrazole-1-carboxylic acid
CID 89971569
5-(1-Methylpyrazol-4-yl)-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3-(trifluoromethoxy)phenol
CID 136253082
3-fluoro-2-(6-(methyl (2,2,6,6-tetramethylpiperidin-4-yl)amino)pyridazin-3-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenol
CID 136377180
2-[6-[2-Fluoroethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 137465064
3-Fluoro-5-(1-methylpyrazol-4-yl)-2-[6-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol
CID 142747405
2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol
CID 153066758
2-[6-[(1,5-Dimethyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]pyridazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol
CID 153532842
2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-3-fluoro-5-(6-methoxypyridazin-4-yl)phenol
CID 154598736
2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(1-methylpyrazol-4-yl)phenol
CID 154598748
2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-[1-(fluoromethyl)pyrazol-4-yl]phenol
CID 154598750

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(1R,2S,6R)-2-fluoro-6-(methylamino)cycloheptyl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The IUPAC name of 2-[8-[(1R,2S,6R)-2-fluoro-6-(methylamino)cycloheptyl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (CID 174091165) is 2-[8-[(1R,2S,6R)-2-fluoro-6-(methylamino)cycloheptyl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol.
What is the SMILES notation for 2-[8-[(1R,2S,6R)-2-fluoro-6-(methylamino)cycloheptyl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The canonical SMILES for 2-[8-[(1R,2S,6R)-2-fluoro-6-(methylamino)cycloheptyl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol is CN[C@@H]1CCC[C@H](F)[C@H](N2CCOc3cc(-c4ccc(-c5cnn(C)c5)cc4O)nnc32)C1.
What is the InChIKey of 2-[8-[(1R,2S,6R)-2-fluoro-6-(methylamino)cycloheptyl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The InChIKey is FJSACAPCOODUGK-SLYNCCJLSA-N. The full InChI is InChI=1S/C24H29FN6O2/c1-26-17-4-3-5-19(25)21(11-17)31-8-9-33-23-12-20(28-29-24(23)31)18-7-6-15(10-22(18)32)16-13-27-30(2)14-16/h6-7,10,12-14,17,19,21,26,32H,3-5,8-9,11H2,1-2H3/t17-,19+,21-/m1/s1.
What are the key properties of 2-[8-[(1R,2S,6R)-2-fluoro-6-(methylamino)cycloheptyl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
2-[8-[(1R,2S,6R)-2-fluoro-6-(methylamino)cycloheptyl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol has a molecular weight of 452.53 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(1R,2S,6R)-2-fluoro-6-(methylamino)cycloheptyl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 174091165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).