tert-butyl N-(2'-bromo-4'-fluoro-7'-hydroxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-yl)carbamate

C21H20BrFN2O5 — CID 67438585

IUPACtert-butyl N-(2'-bromo-4'-fluoro-7'-hydroxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1=NC2(COC1)c1cc(O)ccc1Oc1c(F)cc(Br)cc12
InChIInChI=1S/C21H20BrFN2O5/c1-20(2,3)30-19(27)24-17-9-28-10-21(25-17)13-8-12(26)4-5-16(13)29-18-14(21)6-11(22)7-15(18)23/h4-8,26H,9-10H2,1-3H3,(H,24,25,27)
InChIKeyPKSLRQPMEGCCFJ-UHFFFAOYSA-N
MW479.30 g/mol
LogP4.60
Rot. Bonds

About tert-butyl N-(2'-bromo-4'-fluoro-7'-hydroxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-yl)carbamate

tert-butyl N-(2'-bromo-4'-fluoro-7'-hydroxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-yl)carbamate (PubChem CID 67438585) has the molecular formula C21H20BrFN2O5 and a molecular weight of 479.30 g/mol. Its IUPAC name is tert-butyl N-(2'-bromo-4'-fluoro-7'-hydroxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2'-bromo-4'-fluoro-7'-hydroxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-yl)carbamate
PubChem CID67438585
Molecular FormulaC21H20BrFN2O5
Molecular Weight479.30 g/mol
Exact Mass478.05
IUPAC Nametert-butyl N-(2'-bromo-4'-fluoro-7'-hydroxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1=NC2(COC1)c1cc(O)ccc1Oc1c(F)cc(Br)cc12
InChIInChI=1S/C21H20BrFN2O5/c1-20(2,3)30-19(27)24-17-9-28-10-21(25-17)13-8-12(26)4-5-16(13)29-18-14(21)6-11(22)7-15(18)23/h4-8,26H,9-10H2,1-3H3,(H,24,25,27)
InChIKeyPKSLRQPMEGCCFJ-UHFFFAOYSA-N
XLogP4.60
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.30
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-(2'-bromo-4'-fluoro-7'-hydroxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-yl)carbamate with MolForge

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Related Compounds

tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388884
tert-butyl N-[(5S)-5-(5-amino-2-fluorophenyl)-5-methyl-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 129388885
tert-butyl N-[(4S)-7'-bromo-3'-chlorospiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-yl]carbamate
CID 86658495
tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-2,6-dihydro-1,4-oxazin-3-yl]carbamate
CID 66665357
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl N-[(3R,6R)-3-(5-bromo-2-fluorophenyl)-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-yl]carbamate
CID 135139372
tert-butyl N-[(3R)-3-(5-bromo-2-fluorophenyl)-3,6,6-trimethyl-2H-1,4-thiazin-5-yl]carbamate
CID 118672491
tert-butyl N-[(4aS,7aS)-7a-(5-bromo-2-fluorophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]carbamate
CID 135137348
tert-butyl N-[(3S)-5-bromo-2'-methyl-1',1'-dioxospiro[2H-1-benzofuran-3,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate
CID 122535445
tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5H-1,3-oxazol-2-yl]carbamate
CID 125499635
tert-butyl N-(4-bromo-2,6-difluorophenyl)carbamate;tert-butyl N-(2,6-difluoro-4-pyrrolidin-1-ylphenyl)carbamate
CID 165000167
tert-butyl N-[5,5-difluoro-4-[2-fluoro-5-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]-4-methyl-6H-1,3-oxazin-2-yl]carbamate
CID 87318776

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2'-bromo-4'-fluoro-7'-hydroxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-yl)carbamate?
The IUPAC name of tert-butyl N-(2'-bromo-4'-fluoro-7'-hydroxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-yl)carbamate (CID 67438585) is tert-butyl N-(2'-bromo-4'-fluoro-7'-hydroxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2'-bromo-4'-fluoro-7'-hydroxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(2'-bromo-4'-fluoro-7'-hydroxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-yl)carbamate is CC(C)(C)OC(=O)NC1=NC2(COC1)c1cc(O)ccc1Oc1c(F)cc(Br)cc12.
What is the InChIKey of tert-butyl N-(2'-bromo-4'-fluoro-7'-hydroxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-yl)carbamate?
The InChIKey is PKSLRQPMEGCCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN2O5/c1-20(2,3)30-19(27)24-17-9-28-10-21(25-17)13-8-12(26)4-5-16(13)29-18-14(21)6-11(22)7-15(18)23/h4-8,26H,9-10H2,1-3H3,(H,24,25,27).
What are the key properties of tert-butyl N-(2'-bromo-4'-fluoro-7'-hydroxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-yl)carbamate?
tert-butyl N-(2'-bromo-4'-fluoro-7'-hydroxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-yl)carbamate has a molecular weight of 479.30 g/mol, XLogP of 4.60, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2'-bromo-4'-fluoro-7'-hydroxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-yl)carbamate is sourced from PubChem (CID 67438585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).