1-N-[4-[6-carbamoyl-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C30H27FN4O6 — CID 139350600

IUPAC1-N-[4-[6-carbamoyl-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOCCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C(N)=O
InChIInChI=1S/C30H27FN4O6/c1-39-14-15-40-26-17-24-22(16-23(26)27(32)36)25(10-13-33-24)41-21-8-6-20(7-9-21)35-29(38)30(11-12-30)28(37)34-19-4-2-18(31)3-5-19/h2-10,13,16-17H,11-12,14-15H2,1H3,(H2,32,36)(H,34,37)(H,35,38)
InChIKeySBHFVRPLOFSBNM-UHFFFAOYSA-N
MW558.57 g/mol
LogP4.65
Rot. Bonds11

About 1-N-[4-[6-carbamoyl-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-[6-carbamoyl-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 139350600) has the molecular formula C30H27FN4O6 and a molecular weight of 558.57 g/mol. Its IUPAC name is 1-N-[4-[6-carbamoyl-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-[6-carbamoyl-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID139350600
Molecular FormulaC30H27FN4O6
Molecular Weight558.57 g/mol
Exact Mass558.19
IUPAC Name1-N-[4-[6-carbamoyl-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOCCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C(N)=O
InChIInChI=1S/C30H27FN4O6/c1-39-14-15-40-26-17-24-22(16-23(26)27(32)36)25(10-13-33-24)41-21-8-6-20(7-9-21)35-29(38)30(11-12-30)28(37)34-19-4-2-18(31)3-5-19/h2-10,13,16-17H,11-12,14-15H2,1H3,(H2,32,36)(H,34,37)(H,35,38)
InChIKeySBHFVRPLOFSBNM-UHFFFAOYSA-N
XLogP4.65
TPSA141.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.57
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[6-carbamoyl-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-[4-[6-carbamoyl-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 139350600) is 1-N-[4-[6-carbamoyl-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[4-[6-carbamoyl-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[4-[6-carbamoyl-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COCCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C(N)=O.
What is the InChIKey of 1-N-[4-[6-carbamoyl-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is SBHFVRPLOFSBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O6/c1-39-14-15-40-26-17-24-22(16-23(26)27(32)36)25(10-13-33-24)41-21-8-6-20(7-9-21)35-29(38)30(11-12-30)28(37)34-19-4-2-18(31)3-5-19/h2-10,13,16-17H,11-12,14-15H2,1H3,(H2,32,36)(H,34,37)(H,35,38).
What are the key properties of 1-N-[4-[6-carbamoyl-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N-[4-[6-carbamoyl-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 558.57 g/mol, XLogP of 4.65, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[6-carbamoyl-7-(2-methoxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139350600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).