[4-[(Z)-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-4-yl)-3-oxobutyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-piperidin-1-ylpiperidine-1-carboxylate

C37H42FN3O6 — CID 158144302

About [4-[(Z)-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-4-yl)-3-oxobutyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-piperidin-1-ylpiperidine-1-carboxylate

[4-[(Z)-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-4-yl)-3-oxobutyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 158144302) has the molecular formula C37H42FN3O6 and a molecular weight of 643.76 g/mol. Its IUPAC name is [4-[(Z)-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-4-yl)-3-oxobutyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(Z)-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-4-yl)-3-oxobutyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-piperidin-1-ylpiperidine-1-carboxylate
• PubChem CID: 158144302
• Molecular Formula: C37H42FN3O6
• Molecular Weight: 643.76 g/mol
• Exact Mass: 643.31
• IUPAC Name: [4-[(Z)-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-4-yl)-3-oxobutyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-piperidin-1-ylpiperidine-1-carboxylate
• SMILES: COc1cc(/C=C2/C(C)=C(CCC(=O)Cc3cocn3)c3cc(F)ccc32)cc(OC)c1OC(=O)N1CCC(N2CCCCC2)CC1
• InChI: InChI=1S/C37H42FN3O6/c1-24-30(10-8-29(42)21-27-22-46-23-39-27)33-20-26(38)7-9-31(33)32(24)17-25-18-34(44-2)36(35(19-25)45-3)47-37(43)41-15-11-28(12-16-41)40-13-5-4-6-14-40/h7,9,17-20,22-23,28H,4-6,8,10-16,21H2,1-3H3/b32-17-
• InChIKey: IXRKLDYGXLFEGE-KYHGBAKBSA-N
• XLogP: 7.20
• TPSA: 94.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.76
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-4-yl)-3-oxobutyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The IUPAC name of [4-[(Z)-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-4-yl)-3-oxobutyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-piperidin-1-ylpiperidine-1-carboxylate (CID 158144302) is [4-[(Z)-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-4-yl)-3-oxobutyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-piperidin-1-ylpiperidine-1-carboxylate.

What is the SMILES notation for [4-[(Z)-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-4-yl)-3-oxobutyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The canonical SMILES for [4-[(Z)-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-4-yl)-3-oxobutyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-piperidin-1-ylpiperidine-1-carboxylate is COc1cc(/C=C2/C(C)=C(CCC(=O)Cc3cocn3)c3cc(F)ccc32)cc(OC)c1OC(=O)N1CCC(N2CCCCC2)CC1.

What is the InChIKey of [4-[(Z)-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-4-yl)-3-oxobutyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-piperidin-1-ylpiperidine-1-carboxylate?

The InChIKey is IXRKLDYGXLFEGE-KYHGBAKBSA-N. The full InChI is InChI=1S/C37H42FN3O6/c1-24-30(10-8-29(42)21-27-22-46-23-39-27)33-20-26(38)7-9-31(33)32(24)17-25-18-34(44-2)36(35(19-25)45-3)47-37(43)41-15-11-28(12-16-41)40-13-5-4-6-14-40/h7,9,17-20,22-23,28H,4-6,8,10-16,21H2,1-3H3/b32-17-.

What are the key properties of [4-[(Z)-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-4-yl)-3-oxobutyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-piperidin-1-ylpiperidine-1-carboxylate?

[4-[(Z)-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-4-yl)-3-oxobutyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 643.76 g/mol, XLogP of 7.20, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-4-yl)-3-oxobutyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 158144302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).