7-(5-chloro-2-methoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluorocinnolin-4-amine

C24H21ClFN3O3 — CID 162682212

IUPAC7-(5-chloro-2-methoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluorocinnolin-4-amine
SMILESCOc1ccc(CNc2cnnc3cc(-c4cc(Cl)ccc4OC)c(F)cc23)c(OC)c1
InChIInChI=1S/C24H21ClFN3O3/c1-30-16-6-4-14(24(9-16)32-3)12-27-22-13-28-29-21-11-17(20(26)10-19(21)22)18-8-15(25)5-7-23(18)31-2/h4-11,13H,12H2,1-3H3,(H,27,29)
InChIKeyVPCZCTJAVPQHEF-UHFFFAOYSA-N
MW453.90 g/mol
LogP5.73
Rot. Bonds7

About 7-(5-chloro-2-methoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluorocinnolin-4-amine

7-(5-chloro-2-methoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluorocinnolin-4-amine (PubChem CID 162682212) has the molecular formula C24H21ClFN3O3 and a molecular weight of 453.90 g/mol. Its IUPAC name is 7-(5-chloro-2-methoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluorocinnolin-4-amine.

Molecular Properties

Compound Name7-(5-chloro-2-methoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluorocinnolin-4-amine
PubChem CID162682212
Molecular FormulaC24H21ClFN3O3
Molecular Weight453.90 g/mol
Exact Mass453.13
IUPAC Name7-(5-chloro-2-methoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluorocinnolin-4-amine
SMILESCOc1ccc(CNc2cnnc3cc(-c4cc(Cl)ccc4OC)c(F)cc23)c(OC)c1
InChIInChI=1S/C24H21ClFN3O3/c1-30-16-6-4-14(24(9-16)32-3)12-27-22-13-28-29-21-11-17(20(26)10-19(21)22)18-8-15(25)5-7-23(18)31-2/h4-11,13H,12H2,1-3H3,(H,27,29)
InChIKeyVPCZCTJAVPQHEF-UHFFFAOYSA-N
XLogP5.73
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.90
LogP ≤ 55.73
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-methoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluorocinnolin-4-amine?
The IUPAC name of 7-(5-chloro-2-methoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluorocinnolin-4-amine (CID 162682212) is 7-(5-chloro-2-methoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluorocinnolin-4-amine.
What is the SMILES notation for 7-(5-chloro-2-methoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluorocinnolin-4-amine?
The canonical SMILES for 7-(5-chloro-2-methoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluorocinnolin-4-amine is COc1ccc(CNc2cnnc3cc(-c4cc(Cl)ccc4OC)c(F)cc23)c(OC)c1.
What is the InChIKey of 7-(5-chloro-2-methoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluorocinnolin-4-amine?
The InChIKey is VPCZCTJAVPQHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O3/c1-30-16-6-4-14(24(9-16)32-3)12-27-22-13-28-29-21-11-17(20(26)10-19(21)22)18-8-15(25)5-7-23(18)31-2/h4-11,13H,12H2,1-3H3,(H,27,29).
What are the key properties of 7-(5-chloro-2-methoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluorocinnolin-4-amine?
7-(5-chloro-2-methoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluorocinnolin-4-amine has a molecular weight of 453.90 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloro-2-methoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluorocinnolin-4-amine is sourced from PubChem (CID 162682212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).