tert-butyl 4-(7-bromo-5-fluoro-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-yl)piperidine-1-carboxylate

C17H24BrFN4O2 — CID 151393289

IUPACtert-butyl 4-(7-bromo-5-fluoro-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2NNc3cc(Br)cc(F)c3N2)CC1
InChIInChI=1S/C17H24BrFN4O2/c1-17(2,3)25-16(24)23-6-4-10(5-7-23)15-20-14-12(19)8-11(18)9-13(14)21-22-15/h8-10,15,20-22H,4-7H2,1-3H3
InChIKeyOUXHBGVBMMYJSL-UHFFFAOYSA-N
MW415.31 g/mol
LogP3.90
Rot. Bonds1

About tert-butyl 4-(7-bromo-5-fluoro-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-yl)piperidine-1-carboxylate

tert-butyl 4-(7-bromo-5-fluoro-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-yl)piperidine-1-carboxylate (PubChem CID 151393289) has the molecular formula C17H24BrFN4O2 and a molecular weight of 415.31 g/mol. Its IUPAC name is tert-butyl 4-(7-bromo-5-fluoro-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7-bromo-5-fluoro-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-yl)piperidine-1-carboxylate
PubChem CID151393289
Molecular FormulaC17H24BrFN4O2
Molecular Weight415.31 g/mol
Exact Mass414.11
IUPAC Nametert-butyl 4-(7-bromo-5-fluoro-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C2NNc3cc(Br)cc(F)c3N2)CC1
InChIInChI=1S/C17H24BrFN4O2/c1-17(2,3)25-16(24)23-6-4-10(5-7-23)15-20-14-12(19)8-11(18)9-13(14)21-22-15/h8-10,15,20-22H,4-7H2,1-3H3
InChIKeyOUXHBGVBMMYJSL-UHFFFAOYSA-N
XLogP3.90
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(7-bromo-5-fluoro-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

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tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-bromo-5-fluoro-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7-bromo-5-fluoro-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-yl)piperidine-1-carboxylate (CID 151393289) is tert-butyl 4-(7-bromo-5-fluoro-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7-bromo-5-fluoro-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7-bromo-5-fluoro-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C2NNc3cc(Br)cc(F)c3N2)CC1.
What is the InChIKey of tert-butyl 4-(7-bromo-5-fluoro-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-yl)piperidine-1-carboxylate?
The InChIKey is OUXHBGVBMMYJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrFN4O2/c1-17(2,3)25-16(24)23-6-4-10(5-7-23)15-20-14-12(19)8-11(18)9-13(14)21-22-15/h8-10,15,20-22H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(7-bromo-5-fluoro-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-yl)piperidine-1-carboxylate?
tert-butyl 4-(7-bromo-5-fluoro-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-yl)piperidine-1-carboxylate has a molecular weight of 415.31 g/mol, XLogP of 3.90, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-bromo-5-fluoro-1,2,3,4-tetrahydro-1,2,4-benzotriazin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 151393289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).