tert-butyl 4-[6-fluoro-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-4-yl]piperidine-1-carboxylate

C24H31FN4O4 — CID 59551706

IUPACtert-butyl 4-[6-fluoro-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncnc3cc(OCCN4CCCC4=O)c(F)cc23)CC1
InChIInChI=1S/C24H31FN4O4/c1-24(2,3)33-23(31)29-9-6-16(7-10-29)22-17-13-18(25)20(14-19(17)26-15-27-22)32-12-11-28-8-4-5-21(28)30/h13-16H,4-12H2,1-3H3
InChIKeyOUTWLWAVOQFUDJ-UHFFFAOYSA-N
MW458.53 g/mol
LogP3.88
Rot. Bonds5

About tert-butyl 4-[6-fluoro-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[6-fluoro-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-4-yl]piperidine-1-carboxylate (PubChem CID 59551706) has the molecular formula C24H31FN4O4 and a molecular weight of 458.53 g/mol. Its IUPAC name is tert-butyl 4-[6-fluoro-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-fluoro-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-4-yl]piperidine-1-carboxylate
PubChem CID59551706
Molecular FormulaC24H31FN4O4
Molecular Weight458.53 g/mol
Exact Mass458.23
IUPAC Nametert-butyl 4-[6-fluoro-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ncnc3cc(OCCN4CCCC4=O)c(F)cc23)CC1
InChIInChI=1S/C24H31FN4O4/c1-24(2,3)33-23(31)29-9-6-16(7-10-29)22-17-13-18(25)20(14-19(17)26-15-27-22)32-12-11-28-8-4-5-21(28)30/h13-16H,4-12H2,1-3H3
InChIKeyOUTWLWAVOQFUDJ-UHFFFAOYSA-N
XLogP3.88
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-fluoro-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-fluoro-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-4-yl]piperidine-1-carboxylate (CID 59551706) is tert-butyl 4-[6-fluoro-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-fluoro-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-fluoro-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ncnc3cc(OCCN4CCCC4=O)c(F)cc23)CC1.
What is the InChIKey of tert-butyl 4-[6-fluoro-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-4-yl]piperidine-1-carboxylate?
The InChIKey is OUTWLWAVOQFUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O4/c1-24(2,3)33-23(31)29-9-6-16(7-10-29)22-17-13-18(25)20(14-19(17)26-15-27-22)32-12-11-28-8-4-5-21(28)30/h13-16H,4-12H2,1-3H3.
What are the key properties of tert-butyl 4-[6-fluoro-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-fluoro-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-4-yl]piperidine-1-carboxylate has a molecular weight of 458.53 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-fluoro-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]quinazolin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59551706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).