3-(2,2-diphenylethyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

C28H29N3O — CID 4241523

IUPAC3-(2,2-diphenylethyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCOc1ccccc1-n1nc(CC(c2ccccc2)c2ccccc2)c2c1NCCCC2
InChIInChI=1S/C28H29N3O/c1-32-27-18-9-8-17-26(27)31-28-23(16-10-11-19-29-28)25(30-31)20-24(21-12-4-2-5-13-21)22-14-6-3-7-15-22/h2-9,12-15,17-18,24,29H,10-11,16,19-20H2,1H3
InChIKeyMEDVKYDHPGKNBR-UHFFFAOYSA-N
MW423.56 g/mol
LogP6.00
Rot. Bonds6

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

3-(2,2-diphenylethyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 4241523) has the molecular formula C28H29N3O and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-(2,2-diphenylethyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name3-(2,2-diphenylethyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID4241523
Molecular FormulaC28H29N3O
Molecular Weight423.56 g/mol
Exact Mass423.23
IUPAC Name3-(2,2-diphenylethyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCOc1ccccc1-n1nc(CC(c2ccccc2)c2ccccc2)c2c1NCCCC2
InChIInChI=1S/C28H29N3O/c1-32-27-18-9-8-17-26(27)31-28-23(16-10-11-19-29-28)25(30-31)20-24(21-12-4-2-5-13-21)22-14-6-3-7-15-22/h2-9,12-15,17-18,24,29H,10-11,16,19-20H2,1H3
InChIKeyMEDVKYDHPGKNBR-UHFFFAOYSA-N
XLogP6.00
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2,2-diphenylethyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-diphenylethyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 3-(2,2-diphenylethyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 4241523) is 3-(2,2-diphenylethyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 3-(2,2-diphenylethyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 3-(2,2-diphenylethyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is COc1ccccc1-n1nc(CC(c2ccccc2)c2ccccc2)c2c1NCCCC2.
What is the InChIKey of 3-(2,2-diphenylethyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is MEDVKYDHPGKNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O/c1-32-27-18-9-8-17-26(27)31-28-23(16-10-11-19-29-28)25(30-31)20-24(21-12-4-2-5-13-21)22-14-6-3-7-15-22/h2-9,12-15,17-18,24,29H,10-11,16,19-20H2,1H3.
What are the key properties of 3-(2,2-diphenylethyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
3-(2,2-diphenylethyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 423.56 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-diphenylethyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 4241523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).