8,9-dimethyl-2,3-diphenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole

C25H22N2O — CID 3079092

IUPAC8,9-dimethyl-2,3-diphenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole
SMILESCc1cc2c(cc1C)-c1nn(-c3ccccc3)c(-c3ccccc3)c1CCO2
InChIInChI=1S/C25H22N2O/c1-17-15-22-23(16-18(17)2)28-14-13-21-24(22)26-27(20-11-7-4-8-12-20)25(21)19-9-5-3-6-10-19/h3-12,15-16H,13-14H2,1-2H3
InChIKeyFYIGYBWLWKQJDB-UHFFFAOYSA-N
MW366.46 g/mol
LogP5.76
Rot. Bonds2

About 8,9-dimethyl-2,3-diphenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole

8,9-dimethyl-2,3-diphenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole (PubChem CID 3079092) has the molecular formula C25H22N2O and a molecular weight of 366.46 g/mol. Its IUPAC name is 8,9-dimethyl-2,3-diphenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole.

Molecular Properties

Compound Name8,9-dimethyl-2,3-diphenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole
PubChem CID3079092
Molecular FormulaC25H22N2O
Molecular Weight366.46 g/mol
Exact Mass366.17
IUPAC Name8,9-dimethyl-2,3-diphenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole
SMILESCc1cc2c(cc1C)-c1nn(-c3ccccc3)c(-c3ccccc3)c1CCO2
InChIInChI=1S/C25H22N2O/c1-17-15-22-23(16-18(17)2)28-14-13-21-24(22)26-27(20-11-7-4-8-12-20)25(21)19-9-5-3-6-10-19/h3-12,15-16H,13-14H2,1-2H3
InChIKeyFYIGYBWLWKQJDB-UHFFFAOYSA-N
XLogP5.76
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8,9-dimethyl-2,3-diphenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole?
The IUPAC name of 8,9-dimethyl-2,3-diphenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole (CID 3079092) is 8,9-dimethyl-2,3-diphenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole.
What is the SMILES notation for 8,9-dimethyl-2,3-diphenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole?
The canonical SMILES for 8,9-dimethyl-2,3-diphenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole is Cc1cc2c(cc1C)-c1nn(-c3ccccc3)c(-c3ccccc3)c1CCO2.
What is the InChIKey of 8,9-dimethyl-2,3-diphenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole?
The InChIKey is FYIGYBWLWKQJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O/c1-17-15-22-23(16-18(17)2)28-14-13-21-24(22)26-27(20-11-7-4-8-12-20)25(21)19-9-5-3-6-10-19/h3-12,15-16H,13-14H2,1-2H3.
What are the key properties of 8,9-dimethyl-2,3-diphenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole?
8,9-dimethyl-2,3-diphenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole has a molecular weight of 366.46 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethyl-2,3-diphenyl-4,5-dihydro-[1]benzoxepino[5,4-c]pyrazole is sourced from PubChem (CID 3079092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).