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

C30H36FNO2 — CID 163262237

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

6-(cyclobutylmethyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (PubChem CID 163262237) has the molecular formula C30H36FNO2 and a molecular weight of 461.62 g/mol. Its IUPAC name is 6-(cyclobutylmethyl)-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-(cyclobutylmethyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid
• PubChem CID: 163262237
• Molecular Formula: C30H36FNO2
• Molecular Weight: 461.62 g/mol
• Exact Mass: 461.27
• IUPAC Name: 6-(cyclobutylmethyl)-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(CC1CCC1)=C2c1ccc(CC2CN(CCCF)C2)cc1
• InChI: InChI=1S/C30H36FNO2/c31-14-3-15-32-19-23(20-32)16-22-8-10-24(11-9-22)29-26(17-21-4-1-5-21)7-2-6-25-18-27(30(33)34)12-13-28(25)29/h8-13,18,21,23H,1-7,14-17,19-20H2,(H,33,34)
• InChIKey: QITUUGITXWRHLV-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.62
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 6-(cyclobutylmethyl)-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-(cyclobutylmethyl)-5-[4-[[1-(3-fluoropropyl)azetidin-3-yl]methyl]phenyl]-8,9-dihydro-7H-benzo[7]annulene-2-carboxylic acid (CID 163262237) is 6-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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(CC1CCC1)=C2c1ccc(CC2CN(CCCF)C2)cc1.

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

The InChIKey is QITUUGITXWRHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FNO2/c31-14-3-15-32-19-23(20-32)16-22-8-10-24(11-9-22)29-26(17-21-4-1-5-21)7-2-6-25-18-27(30(33)34)12-13-28(25)29/h8-13,18,21,23H,1-7,14-17,19-20H2,(H,33,34).

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

6-(cyclobutylmethyl)-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 461.62 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(cyclobutylmethyl)-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 163262237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).