ethyl (7Z)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate

C35H40FN5O6 — CID 141253630

About ethyl (7Z)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate

ethyl (7Z)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate (PubChem CID 141253630) has the molecular formula C35H40FN5O6 and a molecular weight of 645.73 g/mol. Its IUPAC name is ethyl (7Z)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (7Z)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
• PubChem CID: 141253630
• Molecular Formula: C35H40FN5O6
• Molecular Weight: 645.73 g/mol
• Exact Mass: 645.30
• IUPAC Name: ethyl (7Z)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
• SMILES: CCOC(=O)C12CC1/C=C\CCCCN(C)C(=O)N1CC(Oc3nc(-c4cccc(F)c4)nc4c(C)c(OC)ccc34)CC1C(=O)N2
• InChI: InChI=1S/C35H40FN5O6/c1-5-46-33(43)35-19-23(35)12-8-6-7-9-16-40(3)34(44)41-20-25(18-27(41)31(42)39-35)47-32-26-14-15-28(45-4)21(2)29(26)37-30(38-32)22-11-10-13-24(36)17-22/h8,10-15,17,23,25,27H,5-7,9,16,18-20H2,1-4H3,(H,39,42)/b12-8-
• InChIKey: ZOKFYEHVRJASAY-WQLSENKSSA-N
• XLogP: 4.80
• TPSA: 123.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.73
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (7Z)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?

The IUPAC name of ethyl (7Z)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate (CID 141253630) is ethyl (7Z)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate.

What is the SMILES notation for ethyl (7Z)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?

The canonical SMILES for ethyl (7Z)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate is CCOC(=O)C12CC1/C=C\CCCCN(C)C(=O)N1CC(Oc3nc(-c4cccc(F)c4)nc4c(C)c(OC)ccc34)CC1C(=O)N2.

What is the InChIKey of ethyl (7Z)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?

The InChIKey is ZOKFYEHVRJASAY-WQLSENKSSA-N. The full InChI is InChI=1S/C35H40FN5O6/c1-5-46-33(43)35-19-23(35)12-8-6-7-9-16-40(3)34(44)41-20-25(18-27(41)31(42)39-35)47-32-26-14-15-28(45-4)21(2)29(26)37-30(38-32)22-11-10-13-24(36)17-22/h8,10-15,17,23,25,27H,5-7,9,16,18-20H2,1-4H3,(H,39,42)/b12-8-.

What are the key properties of ethyl (7Z)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?

ethyl (7Z)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate has a molecular weight of 645.73 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7Z)-17-[2-(3-fluorophenyl)-7-methoxy-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate is sourced from PubChem (CID 141253630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).