tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate

C19H24BrNO4 — CID 67071399

IUPACtert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(CC1)CC(=O)c1cc(Br)ccc1O2
InChIInChI=1S/C19H24BrNO4/c1-18(2,3)25-17(23)21-9-4-7-19(8-10-21)12-15(22)14-11-13(20)5-6-16(14)24-19/h5-6,11H,4,7-10,12H2,1-3H3
InChIKeyLPQXZSFMPFNROX-UHFFFAOYSA-N
MW410.31 g/mol
LogP4.57
Rot. Bonds

About tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate

tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate (PubChem CID 67071399) has the molecular formula C19H24BrNO4 and a molecular weight of 410.31 g/mol. Its IUPAC name is tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate
PubChem CID67071399
Molecular FormulaC19H24BrNO4
Molecular Weight410.31 g/mol
Exact Mass409.09
IUPAC Nametert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(CC1)CC(=O)c1cc(Br)ccc1O2
InChIInChI=1S/C19H24BrNO4/c1-18(2,3)25-17(23)21-9-4-7-19(8-10-21)12-15(22)14-11-13(20)5-6-16(14)24-19/h5-6,11H,4,7-10,12H2,1-3H3
InChIKeyLPQXZSFMPFNROX-UHFFFAOYSA-N
XLogP4.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1'-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxospiro[3H-chromene-2,4'-azepane]-6-yl]prop-2-enoic acid
CID 77221189
1-(5-bromo-2-hydroxyphenyl)ethanone;tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 157394082
tert-butyl 4-oxo-6-(2-sulfanylpropan-2-yl)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 146175359
tert-butyl 7-hydroxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate;ethane
CID 143029871
6-bromo-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylic acid
CID 123756935
tert-butyl (2S)-6-methyl-4-oxospiro[3H-chromene-2,3'-pyrrolidine]-1'-carboxylate
CID 125451955
tert-butyl (2R)-6-nitro-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
CID 125451783
tert-butyl 4-oxospiro[3H-pyrano[2,3-c]pyridine-2,4'-piperidine]-1'-carboxylate
CID 126638043
1'-benzoyl-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one
CID 44770141
tert-butyl 6-(3-isocyanophenyl)-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
CID 58423785
tert-butyl 6-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 121207045
tert-butyl 2-oxo-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 22975821

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate?
The IUPAC name of tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate (CID 67071399) is tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate is CC(C)(C)OC(=O)N1CCCC2(CC1)CC(=O)c1cc(Br)ccc1O2.
What is the InChIKey of tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate?
The InChIKey is LPQXZSFMPFNROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO4/c1-18(2,3)25-17(23)21-9-4-7-19(8-10-21)12-15(22)14-11-13(20)5-6-16(14)24-19/h5-6,11H,4,7-10,12H2,1-3H3.
What are the key properties of tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate?
tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate has a molecular weight of 410.31 g/mol, XLogP of 4.57, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate is sourced from PubChem (CID 67071399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).