2-fluoro-4-[[3-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol

C21H22FN3O — CID 71267282

IUPAC2-fluoro-4-[[3-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol
SMILESCc1ccc(-c2c3c(nn2Cc2ccc(O)c(F)c2)CCNCC3)cc1
InChIInChI=1S/C21H22FN3O/c1-14-2-5-16(6-3-14)21-17-8-10-23-11-9-19(17)24-25(21)13-15-4-7-20(26)18(22)12-15/h2-7,12,23,26H,8-11,13H2,1H3
InChIKeyXZBCWDGEURJIQD-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.44
Rot. Bonds3

About 2-fluoro-4-[[3-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol

2-fluoro-4-[[3-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol (PubChem CID 71267282) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-fluoro-4-[[3-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol.

Molecular Properties

Compound Name2-fluoro-4-[[3-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol
PubChem CID71267282
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name2-fluoro-4-[[3-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol
SMILESCc1ccc(-c2c3c(nn2Cc2ccc(O)c(F)c2)CCNCC3)cc1
InChIInChI=1S/C21H22FN3O/c1-14-2-5-16(6-3-14)21-17-8-10-23-11-9-19(17)24-25(21)13-15-4-7-20(26)18(22)12-15/h2-7,12,23,26H,8-11,13H2,1H3
InChIKeyXZBCWDGEURJIQD-UHFFFAOYSA-N
XLogP3.44
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[3-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol?
The IUPAC name of 2-fluoro-4-[[3-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol (CID 71267282) is 2-fluoro-4-[[3-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol.
What is the SMILES notation for 2-fluoro-4-[[3-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol?
The canonical SMILES for 2-fluoro-4-[[3-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol is Cc1ccc(-c2c3c(nn2Cc2ccc(O)c(F)c2)CCNCC3)cc1.
What is the InChIKey of 2-fluoro-4-[[3-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol?
The InChIKey is XZBCWDGEURJIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-14-2-5-16(6-3-14)21-17-8-10-23-11-9-19(17)24-25(21)13-15-4-7-20(26)18(22)12-15/h2-7,12,23,26H,8-11,13H2,1H3.
What are the key properties of 2-fluoro-4-[[3-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol?
2-fluoro-4-[[3-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol has a molecular weight of 351.43 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[3-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-2-yl]methyl]phenol is sourced from PubChem (CID 71267282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).