8-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-methoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylbicyclo[5.1.0]oct-1(7)-ene-4-carboxylic acid

C32H33ClF2N2O4 — CID 129143323

About 8-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-methoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylbicyclo[5.1.0]oct-1(7)-ene-4-carboxylic acid

8-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-methoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylbicyclo[5.1.0]oct-1(7)-ene-4-carboxylic acid (PubChem CID 129143323) has the molecular formula C32H33ClF2N2O4 and a molecular weight of 583.08 g/mol. Its IUPAC name is 8-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-methoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylbicyclo[5.1.0]oct-1(7)-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: 8-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-methoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylbicyclo[5.1.0]oct-1(7)-ene-4-carboxylic acid
• PubChem CID: 129143323
• Molecular Formula: C32H33ClF2N2O4
• Molecular Weight: 583.08 g/mol
• Exact Mass: 582.21
• IUPAC Name: 8-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-methoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylbicyclo[5.1.0]oct-1(7)-ene-4-carboxylic acid
• SMILES: COc1c(CN2CC3(CC(C4C5=C4CCC(C)(C(=O)O)CC5)=NO3)C2)cc(C2CC2)c(-c2ccc(F)cc2F)c1Cl
• InChI: InChI=1S/C32H33ClF2N2O4/c1-31(30(38)39)9-7-20-21(8-10-31)26(20)25-13-32(41-36-25)15-37(16-32)14-18-11-23(17-3-4-17)27(28(33)29(18)40-2)22-6-5-19(34)12-24(22)35/h5-6,11-12,17,26H,3-4,7-10,13-16H2,1-2H3,(H,38,39)
• InChIKey: VJZZTGWXYFPASR-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 71.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.08
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-methoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylbicyclo[5.1.0]oct-1(7)-ene-4-carboxylic acid?

The IUPAC name of 8-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-methoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylbicyclo[5.1.0]oct-1(7)-ene-4-carboxylic acid (CID 129143323) is 8-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-methoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylbicyclo[5.1.0]oct-1(7)-ene-4-carboxylic acid.

What is the SMILES notation for 8-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-methoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylbicyclo[5.1.0]oct-1(7)-ene-4-carboxylic acid?

The canonical SMILES for 8-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-methoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylbicyclo[5.1.0]oct-1(7)-ene-4-carboxylic acid is COc1c(CN2CC3(CC(C4C5=C4CCC(C)(C(=O)O)CC5)=NO3)C2)cc(C2CC2)c(-c2ccc(F)cc2F)c1Cl.

What is the InChIKey of 8-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-methoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylbicyclo[5.1.0]oct-1(7)-ene-4-carboxylic acid?

The InChIKey is VJZZTGWXYFPASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClF2N2O4/c1-31(30(38)39)9-7-20-21(8-10-31)26(20)25-13-32(41-36-25)15-37(16-32)14-18-11-23(17-3-4-17)27(28(33)29(18)40-2)22-6-5-19(34)12-24(22)35/h5-6,11-12,17,26H,3-4,7-10,13-16H2,1-2H3,(H,38,39).

What are the key properties of 8-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-methoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylbicyclo[5.1.0]oct-1(7)-ene-4-carboxylic acid?

8-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-methoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylbicyclo[5.1.0]oct-1(7)-ene-4-carboxylic acid has a molecular weight of 583.08 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[[3-chloro-5-cyclopropyl-4-(2,4-difluorophenyl)-2-methoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylbicyclo[5.1.0]oct-1(7)-ene-4-carboxylic acid is sourced from PubChem (CID 129143323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).