benzyl 7-bromo-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate

C21H19BrFNO4 — CID 178030777

IUPACbenzyl 7-bromo-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
SMILESO=C1CC2(CCN(C(=O)OCc3ccccc3)CC2)Oc2cc(Br)c(F)cc21
InChIInChI=1S/C21H19BrFNO4/c22-16-11-19-15(10-17(16)23)18(25)12-21(28-19)6-8-24(9-7-21)20(26)27-13-14-4-2-1-3-5-14/h1-5,10-11H,6-9,12-13H2
InChIKeySOMVVVQYDLFMTK-UHFFFAOYSA-N
MW448.29 g/mol
LogP4.72
Rot. Bonds2

About benzyl 7-bromo-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate

benzyl 7-bromo-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 178030777) has the molecular formula C21H19BrFNO4 and a molecular weight of 448.29 g/mol. Its IUPAC name is benzyl 7-bromo-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl 7-bromo-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
PubChem CID178030777
Molecular FormulaC21H19BrFNO4
Molecular Weight448.29 g/mol
Exact Mass447.05
IUPAC Namebenzyl 7-bromo-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
SMILESO=C1CC2(CCN(C(=O)OCc3ccccc3)CC2)Oc2cc(Br)c(F)cc21
InChIInChI=1S/C21H19BrFNO4/c22-16-11-19-15(10-17(16)23)18(25)12-21(28-19)6-8-24(9-7-21)20(26)27-13-14-4-2-1-3-5-14/h1-5,10-11H,6-9,12-13H2
InChIKeySOMVVVQYDLFMTK-UHFFFAOYSA-N
XLogP4.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.29
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-oxo-7-[4-(phenylmethoxycarbonylamino)phenyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 59898585
benzyl 3-oxospiro[2H-indene-1,4'-piperidine]-1'-carboxylate
CID 59433376
benzyl 7-bromo-6-fluoro-4-[(5S)-4-(oxan-4-ylmethyl)-2-oxo-5-(trifluoromethyl)piperazin-1-yl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 178030847
benzyl 5-oxo-4-(2-phenylethyl)spiro[3H-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxylate
CID 23109320
benzyl 3-(4-chloro-2-fluorophenyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
CID 56763739
benzyl 2-oxo-1-oxa-9-azaspiro[4.6]undecane-9-carboxylate
CID 165343304
benzyl piperidine-1-carboxylate;1-bromo-2-fluorobenzene
CID 143436152
benzyl 4-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate;benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate
CID 167708022
benzyl (3R)-1-oxa-6-azaspiro[2.4]heptane-6-carboxylate
CID 97169066
prop-2-enyl 7-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108735806
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-oxospiro[2,3-dihydronaphthalene-1,4'-piperidine]-1'-carboxylate
CID 178067886

Frequently Asked Questions

What is the IUPAC name of benzyl 7-bromo-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of benzyl 7-bromo-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate (CID 178030777) is benzyl 7-bromo-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for benzyl 7-bromo-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for benzyl 7-bromo-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate is O=C1CC2(CCN(C(=O)OCc3ccccc3)CC2)Oc2cc(Br)c(F)cc21.
What is the InChIKey of benzyl 7-bromo-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is SOMVVVQYDLFMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFNO4/c22-16-11-19-15(10-17(16)23)18(25)12-21(28-19)6-8-24(9-7-21)20(26)27-13-14-4-2-1-3-5-14/h1-5,10-11H,6-9,12-13H2.
What are the key properties of benzyl 7-bromo-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
benzyl 7-bromo-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 448.29 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-bromo-6-fluoro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 178030777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).