1-N'-[4-[[2-(3-aminopropoxy)-3-methoxy-10-methyl-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C34H35F2N3O5 — CID 123380784

About 1-N'-[4-[[2-(3-aminopropoxy)-3-methoxy-10-methyl-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-[[2-(3-aminopropoxy)-3-methoxy-10-methyl-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 123380784) has the molecular formula C34H35F2N3O5 and a molecular weight of 603.67 g/mol. Its IUPAC name is 1-N'-[4-[[2-(3-aminopropoxy)-3-methoxy-10-methyl-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[[2-(3-aminopropoxy)-3-methoxy-10-methyl-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 123380784
• Molecular Formula: C34H35F2N3O5
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.25
• IUPAC Name: 1-N'-[4-[[2-(3-aminopropoxy)-3-methoxy-10-methyl-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2c(cc1OCCCN)C(C)CC=CC=C2Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F
• InChI: InChI=1S/C34H35F2N3O5/c1-21-6-3-4-7-28(26-20-30(42-2)31(19-25(21)26)43-17-5-16-37)44-29-13-12-24(18-27(29)36)39-33(41)34(14-15-34)32(40)38-23-10-8-22(35)9-11-23/h3-4,7-13,18-21H,5-6,14-17,37H2,1-2H3,(H,38,40)(H,39,41)
• InChIKey: GLFGRLZKLIDXMX-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 111.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[[2-(3-aminopropoxy)-3-methoxy-10-methyl-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[[2-(3-aminopropoxy)-3-methoxy-10-methyl-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 123380784) is 1-N'-[4-[[2-(3-aminopropoxy)-3-methoxy-10-methyl-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[4-[[2-(3-aminopropoxy)-3-methoxy-10-methyl-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[4-[[2-(3-aminopropoxy)-3-methoxy-10-methyl-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2c(cc1OCCCN)C(C)CC=CC=C2Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F.

What is the InChIKey of 1-N'-[4-[[2-(3-aminopropoxy)-3-methoxy-10-methyl-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is GLFGRLZKLIDXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N3O5/c1-21-6-3-4-7-28(26-20-30(42-2)31(19-25(21)26)43-17-5-16-37)44-29-13-12-24(18-27(29)36)39-33(41)34(14-15-34)32(40)38-23-10-8-22(35)9-11-23/h3-4,7-13,18-21H,5-6,14-17,37H2,1-2H3,(H,38,40)(H,39,41).

What are the key properties of 1-N'-[4-[[2-(3-aminopropoxy)-3-methoxy-10-methyl-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[4-[[2-(3-aminopropoxy)-3-methoxy-10-methyl-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 603.67 g/mol, XLogP of 6.54, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[[2-(3-aminopropoxy)-3-methoxy-10-methyl-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 123380784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).