tert-butyl 5-[[(5-bromo-3-fluoro-2-pyridinyl)methyl-ethylamino]methyl]-1,4-oxazepane-4-carboxylate

C19H29BrFN3O3 — CID 129248650

IUPACtert-butyl 5-[[(5-bromo-3-fluoro-2-pyridinyl)methyl-ethylamino]methyl]-1,4-oxazepane-4-carboxylate
SMILESCCN(Cc1ncc(Br)cc1F)CC1CCOCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H29BrFN3O3/c1-5-23(13-17-16(21)10-14(20)11-22-17)12-15-6-8-26-9-7-24(15)18(25)27-19(2,3)4/h10-11,15H,5-9,12-13H2,1-4H3
InChIKeyXMTPKKKJRVFLSJ-UHFFFAOYSA-N
MW446.36 g/mol
LogP3.83
Rot. Bonds5

About tert-butyl 5-[[(5-bromo-3-fluoro-2-pyridinyl)methyl-ethylamino]methyl]-1,4-oxazepane-4-carboxylate

tert-butyl 5-[[(5-bromo-3-fluoro-2-pyridinyl)methyl-ethylamino]methyl]-1,4-oxazepane-4-carboxylate (PubChem CID 129248650) has the molecular formula C19H29BrFN3O3 and a molecular weight of 446.36 g/mol. Its IUPAC name is tert-butyl 5-[[(5-bromo-3-fluoro-2-pyridinyl)methyl-ethylamino]methyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[(5-bromo-3-fluoro-2-pyridinyl)methyl-ethylamino]methyl]-1,4-oxazepane-4-carboxylate
PubChem CID129248650
Molecular FormulaC19H29BrFN3O3
Molecular Weight446.36 g/mol
Exact Mass445.14
IUPAC Nametert-butyl 5-[[(5-bromo-3-fluoro-2-pyridinyl)methyl-ethylamino]methyl]-1,4-oxazepane-4-carboxylate
SMILESCCN(Cc1ncc(Br)cc1F)CC1CCOCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H29BrFN3O3/c1-5-23(13-17-16(21)10-14(20)11-22-17)12-15-6-8-26-9-7-24(15)18(25)27-19(2,3)4/h10-11,15H,5-9,12-13H2,1-4H3
InChIKeyXMTPKKKJRVFLSJ-UHFFFAOYSA-N
XLogP3.83
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(5-bromo-3-fluoro-2-pyridinyl)methyl-ethylamino]methyl]-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 5-[[(5-bromo-3-fluoro-2-pyridinyl)methyl-ethylamino]methyl]-1,4-oxazepane-4-carboxylate (CID 129248650) is tert-butyl 5-[[(5-bromo-3-fluoro-2-pyridinyl)methyl-ethylamino]methyl]-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 5-[[(5-bromo-3-fluoro-2-pyridinyl)methyl-ethylamino]methyl]-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 5-[[(5-bromo-3-fluoro-2-pyridinyl)methyl-ethylamino]methyl]-1,4-oxazepane-4-carboxylate is CCN(Cc1ncc(Br)cc1F)CC1CCOCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-[[(5-bromo-3-fluoro-2-pyridinyl)methyl-ethylamino]methyl]-1,4-oxazepane-4-carboxylate?
The InChIKey is XMTPKKKJRVFLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrFN3O3/c1-5-23(13-17-16(21)10-14(20)11-22-17)12-15-6-8-26-9-7-24(15)18(25)27-19(2,3)4/h10-11,15H,5-9,12-13H2,1-4H3.
What are the key properties of tert-butyl 5-[[(5-bromo-3-fluoro-2-pyridinyl)methyl-ethylamino]methyl]-1,4-oxazepane-4-carboxylate?
tert-butyl 5-[[(5-bromo-3-fluoro-2-pyridinyl)methyl-ethylamino]methyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 446.36 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[(5-bromo-3-fluoro-2-pyridinyl)methyl-ethylamino]methyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 129248650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).