N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-4-(4-formylthiophen-2-yl)benzamide

C33H36FN3O3S — CID 174307741

About N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-4-(4-formylthiophen-2-yl)benzamide

N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-4-(4-formylthiophen-2-yl)benzamide (PubChem CID 174307741) has the molecular formula C33H36FN3O3S and a molecular weight of 573.73 g/mol. Its IUPAC name is N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-4-(4-formylthiophen-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-4-(4-formylthiophen-2-yl)benzamide
• PubChem CID: 174307741
• Molecular Formula: C33H36FN3O3S
• Molecular Weight: 573.73 g/mol
• Exact Mass: 573.25
• IUPAC Name: N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-4-(4-formylthiophen-2-yl)benzamide
• SMILES: CC1CC2CC(C)(NCC(=O)N3Cc4ccc(F)cc4C3)CC(NC(=O)c3ccc(-c4cc(C=O)cs4)cc3)(C1)C2
• InChI: InChI=1S/C33H36FN3O3S/c1-21-9-22-13-32(2,35-15-30(39)37-16-26-7-8-28(34)11-27(26)17-37)20-33(12-21,14-22)36-31(40)25-5-3-24(4-6-25)29-10-23(18-38)19-41-29/h3-8,10-11,18-19,21-22,35H,9,12-17,20H2,1-2H3,(H,36,40)
• InChIKey: BZSBAKUNSLKLHK-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.73
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-4-(4-formylthiophen-2-yl)benzamide?

The IUPAC name of N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-4-(4-formylthiophen-2-yl)benzamide (CID 174307741) is N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-4-(4-formylthiophen-2-yl)benzamide.

What is the SMILES notation for N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-4-(4-formylthiophen-2-yl)benzamide?

The canonical SMILES for N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-4-(4-formylthiophen-2-yl)benzamide is CC1CC2CC(C)(NCC(=O)N3Cc4ccc(F)cc4C3)CC(NC(=O)c3ccc(-c4cc(C=O)cs4)cc3)(C1)C2.

What is the InChIKey of N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-4-(4-formylthiophen-2-yl)benzamide?

The InChIKey is BZSBAKUNSLKLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN3O3S/c1-21-9-22-13-32(2,35-15-30(39)37-16-26-7-8-28(34)11-27(26)17-37)20-33(12-21,14-22)36-31(40)25-5-3-24(4-6-25)29-10-23(18-38)19-41-29/h3-8,10-11,18-19,21-22,35H,9,12-17,20H2,1-2H3,(H,36,40).

What are the key properties of N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-4-(4-formylthiophen-2-yl)benzamide?

N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-4-(4-formylthiophen-2-yl)benzamide has a molecular weight of 573.73 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-oxoethyl]amino]-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-4-(4-formylthiophen-2-yl)benzamide is sourced from PubChem (CID 174307741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).