1-N'-[3-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C29H24ClFN4O5 — CID 139350431

IUPAC1-N'-[3-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCNC(=O)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)ccnc2cc1OC
InChIInChI=1S/C29H24ClFN4O5/c1-32-26(36)20-14-19-22(15-25(20)39-2)33-12-9-23(19)40-24-8-7-18(13-21(24)30)35-28(38)29(10-11-29)27(37)34-17-5-3-16(31)4-6-17/h3-9,12-15H,10-11H2,1-2H3,(H,32,36)(H,34,37)(H,35,38)
InChIKeyKAWQAIPNVURTHL-UHFFFAOYSA-N
MW562.99 g/mol
LogP5.55
Rot. Bonds8

About 1-N'-[3-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 139350431) has the molecular formula C29H24ClFN4O5 and a molecular weight of 562.99 g/mol. Its IUPAC name is 1-N'-[3-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[3-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID139350431
Molecular FormulaC29H24ClFN4O5
Molecular Weight562.99 g/mol
Exact Mass562.14
IUPAC Name1-N'-[3-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCNC(=O)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)ccnc2cc1OC
InChIInChI=1S/C29H24ClFN4O5/c1-32-26(36)20-14-19-22(15-25(20)39-2)33-12-9-23(19)40-24-8-7-18(13-21(24)30)35-28(38)29(10-11-29)27(37)34-17-5-3-16(31)4-6-17/h3-9,12-15H,10-11H2,1-2H3,(H,32,36)(H,34,37)(H,35,38)
InChIKeyKAWQAIPNVURTHL-UHFFFAOYSA-N
XLogP5.55
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.99
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[3-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 139350431) is 1-N'-[3-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[3-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[3-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CNC(=O)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3Cl)ccnc2cc1OC.
What is the InChIKey of 1-N'-[3-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is KAWQAIPNVURTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN4O5/c1-32-26(36)20-14-19-22(15-25(20)39-2)33-12-9-23(19)40-24-8-7-18(13-21(24)30)35-28(38)29(10-11-29)27(37)34-17-5-3-16(31)4-6-17/h3-9,12-15H,10-11H2,1-2H3,(H,32,36)(H,34,37)(H,35,38).
What are the key properties of 1-N'-[3-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[3-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 562.99 g/mol, XLogP of 5.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3-chloro-4-[7-methoxy-6-(methylcarbamoyl)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139350431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).