tert-butyl N-[5-[(2-bromo-7-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate

C23H28BrFN2O4 — CID 138650857

IUPACtert-butyl N-[5-[(2-bromo-7-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate
SMILESCC(COc1ccc2c(c1F)COc1cnc(Br)cc1-2)CC(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H28BrFN2O4/c1-13(8-14(2)27-22(28)31-23(3,4)5)11-29-18-7-6-15-16-9-20(24)26-10-19(16)30-12-17(15)21(18)25/h6-7,9-10,13-14H,8,11-12H2,1-5H3,(H,27,28)
InChIKeyVNZGQCGWXNAQFH-UHFFFAOYSA-N
MW495.39 g/mol
LogP5.86
Rot. Bonds6

About tert-butyl N-[5-[(2-bromo-7-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate

tert-butyl N-[5-[(2-bromo-7-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate (PubChem CID 138650857) has the molecular formula C23H28BrFN2O4 and a molecular weight of 495.39 g/mol. Its IUPAC name is tert-butyl N-[5-[(2-bromo-7-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2-bromo-7-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate
PubChem CID138650857
Molecular FormulaC23H28BrFN2O4
Molecular Weight495.39 g/mol
Exact Mass494.12
IUPAC Nametert-butyl N-[5-[(2-bromo-7-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate
SMILESCC(COc1ccc2c(c1F)COc1cnc(Br)cc1-2)CC(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H28BrFN2O4/c1-13(8-14(2)27-22(28)31-23(3,4)5)11-29-18-7-6-15-16-9-20(24)26-10-19(16)30-12-17(15)21(18)25/h6-7,9-10,13-14H,8,11-12H2,1-5H3,(H,27,28)
InChIKeyVNZGQCGWXNAQFH-UHFFFAOYSA-N
XLogP5.86
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.39
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[8-(2-amino-2,4-dimethylpentoxy)-7-fluoro-6H-isochromeno[3,4-c]pyridin-2-yl]carbamic acid
CID 134324088
tert-butyl N-[4-methyl-5-[2-methyl-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]pentan-2-yl]carbamate
CID 146260420
tert-butyl N-[1-[4-bromo-2-(1,2-oxazol-5-yl)phenoxy]-4-methylpentan-2-yl]carbamate
CID 123459257
tert-butyl N-[1-(5-bromopyrimidin-2-yl)propan-2-yl]carbamate
CID 172851620
tert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate
CID 146634225
8-[(2S)-2-amino-4-methylpentoxy]-5H-chromeno[3,4-c]pyridine-9-carbonitrile;tert-butyl N-[(2S)-1-[(9-cyano-5H-chromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate
CID 157242930
methyl N-[8-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6H-isochromeno[3,4-c]pyridin-2-yl]carbamate
CID 134530901
tert-butyl N-[1-(2-fluoro-4-methyl-3-pyridinyl)propan-2-yl]carbamate
CID 177040114
(3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103840504
tert-butyl N-[5-(9-formyl-4,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamate
CID 90034879
tert-butyl N-[(1S)-1-(2-fluoro-4-pyridinyl)-3-methylbutyl]carbamate
CID 146165264
ethyl 3-fluoro-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-2-carboxylate
CID 67778422

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2-bromo-7-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(2-bromo-7-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate (CID 138650857) is tert-butyl N-[5-[(2-bromo-7-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(2-bromo-7-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(2-bromo-7-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate is CC(COc1ccc2c(c1F)COc1cnc(Br)cc1-2)CC(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[(2-bromo-7-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate?
The InChIKey is VNZGQCGWXNAQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrFN2O4/c1-13(8-14(2)27-22(28)31-23(3,4)5)11-29-18-7-6-15-16-9-20(24)26-10-19(16)30-12-17(15)21(18)25/h6-7,9-10,13-14H,8,11-12H2,1-5H3,(H,27,28).
What are the key properties of tert-butyl N-[5-[(2-bromo-7-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate?
tert-butyl N-[5-[(2-bromo-7-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate has a molecular weight of 495.39 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2-bromo-7-fluoro-6H-isochromeno[3,4-c]pyridin-8-yl)oxy]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 138650857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).