7-[5-chloro-2-(4-fluorophenoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine

C29H23ClFN3O3 — CID 162682474

IUPAC7-[5-chloro-2-(4-fluorophenoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
SMILESCOc1ccc(CNc2cnnc3cc(-c4cc(Cl)ccc4Oc4ccc(F)cc4)ccc23)c(OC)c1
InChIInChI=1S/C29H23ClFN3O3/c1-35-23-8-3-19(29(15-23)36-2)16-32-27-17-33-34-26-13-18(4-11-24(26)27)25-14-20(30)5-12-28(25)37-22-9-6-21(31)7-10-22/h3-15,17H,16H2,1-2H3,(H,32,34)
InChIKeyVKLYLEKSSCJFLX-UHFFFAOYSA-N
MW515.97 g/mol
LogP7.51
Rot. Bonds8

About 7-[5-chloro-2-(4-fluorophenoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine

7-[5-chloro-2-(4-fluorophenoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine (PubChem CID 162682474) has the molecular formula C29H23ClFN3O3 and a molecular weight of 515.97 g/mol. Its IUPAC name is 7-[5-chloro-2-(4-fluorophenoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine.

Molecular Properties

Compound Name7-[5-chloro-2-(4-fluorophenoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
PubChem CID162682474
Molecular FormulaC29H23ClFN3O3
Molecular Weight515.97 g/mol
Exact Mass515.14
IUPAC Name7-[5-chloro-2-(4-fluorophenoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
SMILESCOc1ccc(CNc2cnnc3cc(-c4cc(Cl)ccc4Oc4ccc(F)cc4)ccc23)c(OC)c1
InChIInChI=1S/C29H23ClFN3O3/c1-35-23-8-3-19(29(15-23)36-2)16-32-27-17-33-34-26-13-18(4-11-24(26)27)25-14-20(30)5-12-28(25)37-22-9-6-21(31)7-10-22/h3-15,17H,16H2,1-2H3,(H,32,34)
InChIKeyVKLYLEKSSCJFLX-UHFFFAOYSA-N
XLogP7.51
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.97
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-(4-fluorophenoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?
The IUPAC name of 7-[5-chloro-2-(4-fluorophenoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine (CID 162682474) is 7-[5-chloro-2-(4-fluorophenoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine.
What is the SMILES notation for 7-[5-chloro-2-(4-fluorophenoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?
The canonical SMILES for 7-[5-chloro-2-(4-fluorophenoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine is COc1ccc(CNc2cnnc3cc(-c4cc(Cl)ccc4Oc4ccc(F)cc4)ccc23)c(OC)c1.
What is the InChIKey of 7-[5-chloro-2-(4-fluorophenoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?
The InChIKey is VKLYLEKSSCJFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN3O3/c1-35-23-8-3-19(29(15-23)36-2)16-32-27-17-33-34-26-13-18(4-11-24(26)27)25-14-20(30)5-12-28(25)37-22-9-6-21(31)7-10-22/h3-15,17H,16H2,1-2H3,(H,32,34).
What are the key properties of 7-[5-chloro-2-(4-fluorophenoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?
7-[5-chloro-2-(4-fluorophenoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine has a molecular weight of 515.97 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-chloro-2-(4-fluorophenoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine is sourced from PubChem (CID 162682474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).