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

C72H78F6N6O3 — CID 158110067

About 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-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;(4R)-3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one (PubChem CID 158110067) has the molecular formula C72H78F6N6O3 and a molecular weight of 1189.44 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;(4R)-3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one.

Molecular Properties

• Compound Name: 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
• PubChem CID: 158110067
• Molecular Formula: C72H78F6N6O3
• Molecular Weight: 1189.44 g/mol
• Exact Mass: 1188.60
• IUPAC Name: 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one
• SMILES: CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC(F)(F)C4)c3C2(C)c2ccccc2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC(F)(F)C4)c3[C@@]2(C)c2ccccc2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC(F)(F)C4)c3[C@]2(C)c2ccccc2)C1
• InChI: InChI=1S/3C24H26F2N2O/c3*1-22(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/h3*4-8,15H,9-13H2,1-3H3,(H,27,28)/t2*23-;/m10./s1
• InChIKey: FQHWMEAZEFTZGP-MIKFXDAHSA-N
• XLogP: 16.41
• TPSA: 137.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1189.44
LogP ≤ 5	16.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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;(4R)-3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-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;(4R)-3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one (CID 158110067) is 3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4R)-3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-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;(4R)-3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-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;(4R)-3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-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.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC(F)(F)C4)c3[C@@]2(C)c2ccccc2)C1.CC1(C)CC(=O)C2=C(Cc3[nH]nc(C4CC(F)(F)C4)c3[C@]2(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;(4R)-3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one?

The InChIKey is FQHWMEAZEFTZGP-MIKFXDAHSA-N. The full InChI is InChI=1S/3C24H26F2N2O/c3*1-22(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/h3*4-8,15H,9-13H2,1-3H3,(H,27,28)/t2*23-;/m10./s1.

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;(4R)-3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-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;(4R)-3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one has a molecular weight of 1189.44 g/mol, XLogP of 16.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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;(4R)-3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one;(4S)-3-(3,3-difluorocyclobutyl)-4,7,7-trimethyl-4-phenyl-1,6,8,9-tetrahydrobenzo[f]indazol-5-one is sourced from PubChem (CID 158110067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).