4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid

C20H16Cl2F2N4O3 — CID 122602042

IUPAC4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)O)CC3)nc(Cl)nc2c1F
InChIInChI=1S/C20H16Cl2F2N4O3/c1-31-13-4-2-3-12(23)15(13)14-11(21)9-10-17(16(14)24)25-19(22)26-18(10)27-5-7-28(8-6-27)20(29)30/h2-4,9H,5-8H2,1H3,(H,29,30)
InChIKeyYHNMEFFXZNUVSG-UHFFFAOYSA-N
MW469.28 g/mol
LogP4.69
Rot. Bonds3

About 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid

4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 122602042) has the molecular formula C20H16Cl2F2N4O3 and a molecular weight of 469.28 g/mol. Its IUPAC name is 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
PubChem CID122602042
Molecular FormulaC20H16Cl2F2N4O3
Molecular Weight469.28 g/mol
Exact Mass468.06
IUPAC Name4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)O)CC3)nc(Cl)nc2c1F
InChIInChI=1S/C20H16Cl2F2N4O3/c1-31-13-4-2-3-12(23)15(13)14-11(21)9-10-17(16(14)24)25-19(22)26-18(10)27-5-7-28(8-6-27)20(29)30/h2-4,9H,5-8H2,1H3,(H,29,30)
InChIKeyYHNMEFFXZNUVSG-UHFFFAOYSA-N
XLogP4.69
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.28
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid (CID 122602042) is 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid is COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)O)CC3)nc(Cl)nc2c1F.
What is the InChIKey of 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is YHNMEFFXZNUVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F2N4O3/c1-31-13-4-2-3-12(23)15(13)14-11(21)9-10-17(16(14)24)25-19(22)26-18(10)27-5-7-28(8-6-27)20(29)30/h2-4,9H,5-8H2,1H3,(H,29,30).
What are the key properties of 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 469.28 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 122602042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).