6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

C32H36F3NO2 — CID 169004064

About 6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid

6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 169004064) has the molecular formula C32H36F3NO2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 169004064
• Molecular Formula: C32H36F3NO2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.27
• IUPAC Name: 6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)CCCC(C1CC3(C1)CC(F)(F)C3)=C2c1ccc(CC2CN(CCCF)C2)cc1
• InChI: InChI=1S/C32H36F3NO2/c33-11-2-12-36-17-22(18-36)13-21-5-7-23(8-6-21)29-27(26-15-31(16-26)19-32(34,35)20-31)4-1-3-24-14-25(30(37)38)9-10-28(24)29/h5-10,14,22,26H,1-4,11-13,15-20H2,(H,37,38)
• InChIKey: KKCXHCCFAIVRLF-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The IUPAC name of 6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 169004064) is 6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid.

What is the SMILES notation for 6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The canonical SMILES for 6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is O=C(O)c1ccc2c(c1)CCCC(C1CC3(C1)CC(F)(F)C3)=C2c1ccc(CC2CN(CCCF)C2)cc1.

What is the InChIKey of 6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

The InChIKey is KKCXHCCFAIVRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3NO2/c33-11-2-12-36-17-22(18-36)13-21-5-7-23(8-6-21)29-27(26-15-31(16-26)19-32(34,35)20-31)4-1-3-24-14-25(30(37)38)9-10-28(24)29/h5-10,14,22,26H,1-4,11-13,15-20H2,(H,37,38).

What are the key properties of 6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid?

6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid has a molecular weight of 523.64 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,2-difluorospiro[3.3]heptan-6-yl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid is sourced from PubChem (CID 169004064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).