3-[(2-fluorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

C27H26FN3O — CID 3489963

IUPAC3-[(2-fluorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESFc1ccccc1Cc1nn(-c2ccc(OCc3ccccc3)cc2)c2c1CCCCN2
InChIInChI=1S/C27H26FN3O/c28-25-12-5-4-10-21(25)18-26-24-11-6-7-17-29-27(24)31(30-26)22-13-15-23(16-14-22)32-19-20-8-2-1-3-9-20/h1-5,8-10,12-16,29H,6-7,11,17-19H2
InChIKeyNROBOEWTHKPIKG-UHFFFAOYSA-N
MW427.52 g/mol
LogP5.93
Rot. Bonds6

About 3-[(2-fluorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

3-[(2-fluorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3489963) has the molecular formula C27H26FN3O and a molecular weight of 427.52 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3489963
Molecular FormulaC27H26FN3O
Molecular Weight427.52 g/mol
Exact Mass427.21
IUPAC Name3-[(2-fluorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESFc1ccccc1Cc1nn(-c2ccc(OCc3ccccc3)cc2)c2c1CCCCN2
InChIInChI=1S/C27H26FN3O/c28-25-12-5-4-10-21(25)18-26-24-11-6-7-17-29-27(24)31(30-26)22-13-15-23(16-14-22)32-19-20-8-2-1-3-9-20/h1-5,8-10,12-16,29H,6-7,11,17-19H2
InChIKeyNROBOEWTHKPIKG-UHFFFAOYSA-N
XLogP5.93
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5107359
3-[(2,4-dichlorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4566440
1-(3-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3608135
3-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5126981
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3683424
3-(4-methylthiophen-2-yl)-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3284362
1-(4-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3970487
3-(2,4-difluorophenyl)-1-(4-phenylmethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3327882
3-benzyl-1-(3-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5145052
3-[(2-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4039479
3-benzyl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4015983
1-(2,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3877743

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3489963) is 3-[(2-fluorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is Fc1ccccc1Cc1nn(-c2ccc(OCc3ccccc3)cc2)c2c1CCCCN2.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is NROBOEWTHKPIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O/c28-25-12-5-4-10-21(25)18-26-24-11-6-7-17-29-27(24)31(30-26)22-13-15-23(16-14-22)32-19-20-8-2-1-3-9-20/h1-5,8-10,12-16,29H,6-7,11,17-19H2.
What are the key properties of 3-[(2-fluorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
3-[(2-fluorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 427.52 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3489963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).