4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide

C21H20ClFN4O4 — CID 22936967

IUPAC4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide
SMILESCNC(=O)Nc1ccc(Oc2ccnc3cc(OC)c(C(=O)NCCF)cc23)cc1Cl
InChIInChI=1S/C21H20ClFN4O4/c1-24-21(29)27-16-4-3-12(9-15(16)22)31-18-5-7-25-17-11-19(30-2)14(10-13(17)18)20(28)26-8-6-23/h3-5,7,9-11H,6,8H2,1-2H3,(H,26,28)(H2,24,27,29)
InChIKeySVKAEKFWTUCGMU-UHFFFAOYSA-N
MW446.87 g/mol
LogP4.14
Rot. Bonds7

About 4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide

4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide (PubChem CID 22936967) has the molecular formula C21H20ClFN4O4 and a molecular weight of 446.87 g/mol. Its IUPAC name is 4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide
PubChem CID22936967
Molecular FormulaC21H20ClFN4O4
Molecular Weight446.87 g/mol
Exact Mass446.12
IUPAC Name4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide
SMILESCNC(=O)Nc1ccc(Oc2ccnc3cc(OC)c(C(=O)NCCF)cc23)cc1Cl
InChIInChI=1S/C21H20ClFN4O4/c1-24-21(29)27-16-4-3-12(9-15(16)22)31-18-5-7-25-17-11-19(30-2)14(10-13(17)18)20(28)26-8-6-23/h3-5,7,9-11H,6,8H2,1-2H3,(H,26,28)(H2,24,27,29)
InChIKeySVKAEKFWTUCGMU-UHFFFAOYSA-N
XLogP4.14
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide (CID 22936967) is 4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide is CNC(=O)Nc1ccc(Oc2ccnc3cc(OC)c(C(=O)NCCF)cc23)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide?
The InChIKey is SVKAEKFWTUCGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O4/c1-24-21(29)27-16-4-3-12(9-15(16)22)31-18-5-7-25-17-11-19(30-2)14(10-13(17)18)20(28)26-8-6-23/h3-5,7,9-11H,6,8H2,1-2H3,(H,26,28)(H2,24,27,29).
What are the key properties of 4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide?
4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide has a molecular weight of 446.87 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-N-(2-fluoroethyl)-7-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 22936967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).