3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one

C24H26F2N2O — CID 157286545

IUPAC3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
SMILESCC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC(F)(F)C4)c3C2(C)c2ccccc2)C1
InChIInChI=1S/C24H26F2N2O/c1-22(2)10-14-9-17-20(21(28-27-17)15-11-24(25,26)12-15)23(3,19(14)18(29)13-22)16-7-5-4-6-8-16/h4-8,15H,9-13H2,1-3H3,(H,27,28)
InChIKeyWCMOMNRBOXPBSD-UHFFFAOYSA-N
MW396.48 g/mol
LogP5.47
Rot. Bonds2

About 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one

3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one (PubChem CID 157286545) has the molecular formula C24H26F2N2O and a molecular weight of 396.48 g/mol. Its IUPAC name is 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one.

Molecular Properties

Compound Name3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
PubChem CID157286545
Molecular FormulaC24H26F2N2O
Molecular Weight396.48 g/mol
Exact Mass396.20
IUPAC Name3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
SMILESCC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC(F)(F)C4)c3C2(C)c2ccccc2)C1
InChIInChI=1S/C24H26F2N2O/c1-22(2)10-14-9-17-20(21(28-27-17)15-11-24(25,26)12-15)23(3,19(14)18(29)13-22)16-7-5-4-6-8-16/h4-8,15H,9-13H2,1-3H3,(H,27,28)
InChIKeyWCMOMNRBOXPBSD-UHFFFAOYSA-N
XLogP5.47
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.48
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one with MolForge

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Related Compounds

3,7,7-trimethyl-4-phenyl-2,4,6,8-tetrahydro-1H-pyrazolo[3,4-b]quinolin-5-one
CID 56846662
6,6-dimethyl-3-[(E)-2-phenylethenyl]-5,7-dihydro-1H-indazol-4-one
CID 5763912
Cyclopropyl-[6-(3,4-difluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methanone
CID 21928888
Cyclobutyl-[6-(4-fluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methanone
CID 21928995
Cyclopropyl-[6-(4-fluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methanone
CID 21929098
[6,6-Bis(4-fluorophenyl)-1,7-dihydroindazol-3-yl]-cyclopropylmethanone
CID 21929135
Cyclobutyl-[6-(3,4-difluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methanone
CID 21929297
[6,6-Bis(4-fluorophenyl)-1,7-dihydroindazol-3-yl]-cyclobutylmethanone
CID 21929364
[6,6-Bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]-cyclobutylmethanone
CID 21929428
Cyclopropyl-[6-(3-fluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methanone
CID 21929593
Cyclobutyl-[6-(3-fluorophenyl)-6-phenyl-1,7-dihydroindazol-3-yl]methanone
CID 21929648
[6,6-Bis(3-fluorophenyl)-1,7-dihydroindazol-3-yl]-cyclopropylmethanone
CID 21929829

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?
The IUPAC name of 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one (CID 157286545) is 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one.
What is the SMILES notation for 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?
The canonical SMILES for 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one is CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC(F)(F)C4)c3C2(C)c2ccccc2)C1.
What is the InChIKey of 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?
The InChIKey is WCMOMNRBOXPBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O/c1-22(2)10-14-9-17-20(21(28-27-17)15-11-24(25,26)12-15)23(3,19(14)18(29)13-22)16-7-5-4-6-8-16/h4-8,15H,9-13H2,1-3H3,(H,27,28).
What are the key properties of 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?
3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one has a molecular weight of 396.48 g/mol, XLogP of 5.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one is sourced from PubChem (CID 157286545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).