tert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate

C24H27FN4O2 — CID 118328475

IUPACtert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate
SMILESCc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2cc1-c1ccccc1F
InChIInChI=1S/C24H27FN4O2/c1-16-13-19-21(14-18(16)17-7-5-6-8-20(17)25)26-15-27-22(19)28-9-11-29(12-10-28)23(30)31-24(2,3)4/h5-8,13-15H,9-12H2,1-4H3
InChIKeyIZVVXMKHIHAECV-UHFFFAOYSA-N
MW422.50 g/mol
LogP4.80
Rot. Bonds2

About tert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 118328475) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is tert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate
PubChem CID118328475
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Nametert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate
SMILESCc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2cc1-c1ccccc1F
InChIInChI=1S/C24H27FN4O2/c1-16-13-19-21(14-18(16)17-7-5-6-8-20(17)25)26-15-27-22(19)28-9-11-29(12-10-28)23(30)31-24(2,3)4/h5-8,13-15H,9-12H2,1-4H3
InChIKeyIZVVXMKHIHAECV-UHFFFAOYSA-N
XLogP4.80
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate (CID 118328475) is tert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate is Cc1cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2cc1-c1ccccc1F.
What is the InChIKey of tert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is IZVVXMKHIHAECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-16-13-19-21(14-18(16)17-7-5-6-8-20(17)25)26-15-27-22(19)28-9-11-29(12-10-28)23(30)31-24(2,3)4/h5-8,13-15H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 422.50 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(2-fluorophenyl)-6-methylquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118328475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).