tert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate

C24H24Cl2F2N4O3 — CID 122601900

IUPACtert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(Cl)nc2c1F
InChIInChI=1S/C24H24Cl2F2N4O3/c1-24(2,3)35-23(33)32-10-8-31(9-11-32)21-13-12-14(25)17(19(28)20(13)29-22(26)30-21)18-15(27)6-5-7-16(18)34-4/h5-7,12H,8-11H2,1-4H3
InChIKeyOACOUHIARSERDG-UHFFFAOYSA-N
MW525.38 g/mol
LogP5.95
Rot. Bonds3

About tert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 122601900) has the molecular formula C24H24Cl2F2N4O3 and a molecular weight of 525.38 g/mol. Its IUPAC name is tert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID122601900
Molecular FormulaC24H24Cl2F2N4O3
Molecular Weight525.38 g/mol
Exact Mass524.12
IUPAC Nametert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(Cl)nc2c1F
InChIInChI=1S/C24H24Cl2F2N4O3/c1-24(2,3)35-23(33)32-10-8-31(9-11-32)21-13-12-14(25)17(19(28)20(13)29-22(26)30-21)18-15(27)6-5-7-16(18)34-4/h5-7,12H,8-11H2,1-4H3
InChIKeyOACOUHIARSERDG-UHFFFAOYSA-N
XLogP5.95
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.38
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate (CID 122601900) is tert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate is COc1cccc(F)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)nc(Cl)nc2c1F.
What is the InChIKey of tert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is OACOUHIARSERDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2F2N4O3/c1-24(2,3)35-23(33)32-10-8-31(9-11-32)21-13-12-14(25)17(19(28)20(13)29-22(26)30-21)18-15(27)6-5-7-16(18)34-4/h5-7,12H,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 525.38 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2,6-dichloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122601900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).