tert-butyl 4-(6-bromo-8-fluoro-4-oxo-3H-quinazolin-2-yl)piperidine-1-carboxylate

C18H21BrFN3O3 — CID 153382183

IUPACtert-butyl 4-(6-bromo-8-fluoro-4-oxo-3H-quinazolin-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc3c(F)cc(Br)cc3c(=O)[nH]2)CC1
InChIInChI=1S/C18H21BrFN3O3/c1-18(2,3)26-17(25)23-6-4-10(5-7-23)15-21-14-12(16(24)22-15)8-11(19)9-13(14)20/h8-10H,4-7H2,1-3H3,(H,21,22,24)
InChIKeyCAUXDBQNBSFOCJ-UHFFFAOYSA-N
MW426.29 g/mol
LogP3.94
Rot. Bonds1

About tert-butyl 4-(6-bromo-8-fluoro-4-oxo-3H-quinazolin-2-yl)piperidine-1-carboxylate

tert-butyl 4-(6-bromo-8-fluoro-4-oxo-3H-quinazolin-2-yl)piperidine-1-carboxylate (PubChem CID 153382183) has the molecular formula C18H21BrFN3O3 and a molecular weight of 426.29 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-8-fluoro-4-oxo-3H-quinazolin-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-bromo-8-fluoro-4-oxo-3H-quinazolin-2-yl)piperidine-1-carboxylate
PubChem CID153382183
Molecular FormulaC18H21BrFN3O3
Molecular Weight426.29 g/mol
Exact Mass425.08
IUPAC Nametert-butyl 4-(6-bromo-8-fluoro-4-oxo-3H-quinazolin-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc3c(F)cc(Br)cc3c(=O)[nH]2)CC1
InChIInChI=1S/C18H21BrFN3O3/c1-18(2,3)26-17(25)23-6-4-10(5-7-23)15-21-14-12(16(24)22-15)8-11(19)9-13(14)20/h8-10H,4-7H2,1-3H3,(H,21,22,24)
InChIKeyCAUXDBQNBSFOCJ-UHFFFAOYSA-N
XLogP3.94
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.29
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-bromo-8-fluoro-4-oxo-3H-quinazolin-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-bromo-8-fluoro-4-oxo-3H-quinazolin-2-yl)piperidine-1-carboxylate (CID 153382183) is tert-butyl 4-(6-bromo-8-fluoro-4-oxo-3H-quinazolin-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-bromo-8-fluoro-4-oxo-3H-quinazolin-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-bromo-8-fluoro-4-oxo-3H-quinazolin-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc3c(F)cc(Br)cc3c(=O)[nH]2)CC1.
What is the InChIKey of tert-butyl 4-(6-bromo-8-fluoro-4-oxo-3H-quinazolin-2-yl)piperidine-1-carboxylate?
The InChIKey is CAUXDBQNBSFOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN3O3/c1-18(2,3)26-17(25)23-6-4-10(5-7-23)15-21-14-12(16(24)22-15)8-11(19)9-13(14)20/h8-10H,4-7H2,1-3H3,(H,21,22,24).
What are the key properties of tert-butyl 4-(6-bromo-8-fluoro-4-oxo-3H-quinazolin-2-yl)piperidine-1-carboxylate?
tert-butyl 4-(6-bromo-8-fluoro-4-oxo-3H-quinazolin-2-yl)piperidine-1-carboxylate has a molecular weight of 426.29 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-bromo-8-fluoro-4-oxo-3H-quinazolin-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 153382183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).