(4-methoxyphenyl)methyl N-[1-[[4-[4-[[1-[(3,4-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-fluorophenoxy]-6-methoxyquinolin-7-yl]oxymethyl]cyclopropyl]carbamate

C40H35F3N4O8 — CID 56933283

About (4-methoxyphenyl)methyl N-[1-[[4-[4-[[1-[(3,4-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-fluorophenoxy]-6-methoxyquinolin-7-yl]oxymethyl]cyclopropyl]carbamate

(4-methoxyphenyl)methyl N-[1-[[4-[4-[[1-[(3,4-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-fluorophenoxy]-6-methoxyquinolin-7-yl]oxymethyl]cyclopropyl]carbamate (PubChem CID 56933283) has the molecular formula C40H35F3N4O8 and a molecular weight of 756.73 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl N-[1-[[4-[4-[[1-[(3,4-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-fluorophenoxy]-6-methoxyquinolin-7-yl]oxymethyl]cyclopropyl]carbamate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl N-[1-[[4-[4-[[1-[(3,4-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-fluorophenoxy]-6-methoxyquinolin-7-yl]oxymethyl]cyclopropyl]carbamate
• PubChem CID: 56933283
• Molecular Formula: C40H35F3N4O8
• Molecular Weight: 756.73 g/mol
• Exact Mass: 756.24
• IUPAC Name: (4-methoxyphenyl)methyl N-[1-[[4-[4-[[1-[(3,4-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-fluorophenoxy]-6-methoxyquinolin-7-yl]oxymethyl]cyclopropyl]carbamate
• SMILES: COc1ccc(COC(=O)NC2(COc3cc4nccc(Oc5ccc(NC(=O)C6(C(=O)Nc7ccc(F)c(F)c7)CC6)c(F)c5)c4cc3OC)CC2)cc1
• InChI: InChI=1S/C40H35F3N4O8/c1-51-25-6-3-23(4-7-25)21-53-38(50)47-39(12-13-39)22-54-35-20-32-27(19-34(35)52-2)33(11-16-44-32)55-26-8-10-31(30(43)18-26)46-37(49)40(14-15-40)36(48)45-24-5-9-28(41)29(42)17-24/h3-11,16-20H,12-15,21-22H2,1-2H3,(H,45,48)(H,46,49)(H,47,50)
• InChIKey: PQHSYVQJUUEGPA-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 146.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.73
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl N-[1-[[4-[4-[[1-[(3,4-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-fluorophenoxy]-6-methoxyquinolin-7-yl]oxymethyl]cyclopropyl]carbamate?

The IUPAC name of (4-methoxyphenyl)methyl N-[1-[[4-[4-[[1-[(3,4-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-fluorophenoxy]-6-methoxyquinolin-7-yl]oxymethyl]cyclopropyl]carbamate (CID 56933283) is (4-methoxyphenyl)methyl N-[1-[[4-[4-[[1-[(3,4-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-fluorophenoxy]-6-methoxyquinolin-7-yl]oxymethyl]cyclopropyl]carbamate.

What is the SMILES notation for (4-methoxyphenyl)methyl N-[1-[[4-[4-[[1-[(3,4-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-fluorophenoxy]-6-methoxyquinolin-7-yl]oxymethyl]cyclopropyl]carbamate?

The canonical SMILES for (4-methoxyphenyl)methyl N-[1-[[4-[4-[[1-[(3,4-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-fluorophenoxy]-6-methoxyquinolin-7-yl]oxymethyl]cyclopropyl]carbamate is COc1ccc(COC(=O)NC2(COc3cc4nccc(Oc5ccc(NC(=O)C6(C(=O)Nc7ccc(F)c(F)c7)CC6)c(F)c5)c4cc3OC)CC2)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl N-[1-[[4-[4-[[1-[(3,4-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-fluorophenoxy]-6-methoxyquinolin-7-yl]oxymethyl]cyclopropyl]carbamate?

The InChIKey is PQHSYVQJUUEGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35F3N4O8/c1-51-25-6-3-23(4-7-25)21-53-38(50)47-39(12-13-39)22-54-35-20-32-27(19-34(35)52-2)33(11-16-44-32)55-26-8-10-31(30(43)18-26)46-37(49)40(14-15-40)36(48)45-24-5-9-28(41)29(42)17-24/h3-11,16-20H,12-15,21-22H2,1-2H3,(H,45,48)(H,46,49)(H,47,50).

What are the key properties of (4-methoxyphenyl)methyl N-[1-[[4-[4-[[1-[(3,4-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-fluorophenoxy]-6-methoxyquinolin-7-yl]oxymethyl]cyclopropyl]carbamate?

(4-methoxyphenyl)methyl N-[1-[[4-[4-[[1-[(3,4-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-fluorophenoxy]-6-methoxyquinolin-7-yl]oxymethyl]cyclopropyl]carbamate has a molecular weight of 756.73 g/mol, XLogP of 7.66, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl N-[1-[[4-[4-[[1-[(3,4-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-fluorophenoxy]-6-methoxyquinolin-7-yl]oxymethyl]cyclopropyl]carbamate is sourced from PubChem (CID 56933283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).