methyl N-[(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-tert-butylcarbamate

C16H21BrFNO3 — CID 142753060

IUPACmethyl N-[(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-tert-butylcarbamate
SMILESCOC(=O)N(CC1OCCc2c(Br)ccc(F)c21)C(C)(C)C
InChIInChI=1S/C16H21BrFNO3/c1-16(2,3)19(15(20)21-4)9-13-14-10(7-8-22-13)11(17)5-6-12(14)18/h5-6,13H,7-9H2,1-4H3
InChIKeyVSUNWSYFGHJPPY-UHFFFAOYSA-N
MW374.25 g/mol
LogP4.07
Rot. Bonds2

About methyl N-[(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-tert-butylcarbamate

methyl N-[(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-tert-butylcarbamate (PubChem CID 142753060) has the molecular formula C16H21BrFNO3 and a molecular weight of 374.25 g/mol. Its IUPAC name is methyl N-[(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-tert-butylcarbamate.

Molecular Properties

Compound Namemethyl N-[(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-tert-butylcarbamate
PubChem CID142753060
Molecular FormulaC16H21BrFNO3
Molecular Weight374.25 g/mol
Exact Mass373.07
IUPAC Namemethyl N-[(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-tert-butylcarbamate
SMILESCOC(=O)N(CC1OCCc2c(Br)ccc(F)c21)C(C)(C)C
InChIInChI=1S/C16H21BrFNO3/c1-16(2,3)19(15(20)21-4)9-13-14-10(7-8-22-13)11(17)5-6-12(14)18/h5-6,13H,7-9H2,1-4H3
InChIKeyVSUNWSYFGHJPPY-UHFFFAOYSA-N
XLogP4.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl N-[(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-tert-butylcarbamate with MolForge

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Related Compounds

tert-butyl 2-(3-Bromophenyl)morpholine-4-carboxylate
CID 129319546
3-(5-Bromo-2-fluorobenzyloxy)-1-[1-(t-butoxycarbonyl)piperidin-2-yl]propane
CID 21196086
Butyl 2-[3-[(5-bromo-2-fluorophenyl)methoxy]propyl]piperidine-1-carboxylate
CID 67695146
Tert-butyl 2-(4-bromo-2-fluorophenyl)morpholine-4-carboxylate
CID 68325460
tert-butyl (2S)-2-(4-bromo-2-fluorophenyl)morpholine-4-carboxylate
CID 68325462
(+)-(R)-tert-butyl 2-(4-bromo-2-fluorophenyl)morpholine-4-carboxylate
CID 68325672
Tert-butyl 2-(4-bromo-3-fluorophenyl)morpholine-4-carboxylate
CID 68325716
tert-butyl (2S)-2-(4-bromo-3-fluorophenyl)morpholine-4-carboxylate
CID 68325717
Butyl 2-(4-bromo-2-fluorophenyl)morpholine-4-carboxylate
CID 68327899
tert-butyl (2R)-2-(4-bromo-3-fluorophenyl)morpholine-4-carboxylate
CID 89689492
tert-butyl (2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)pyrrolidine-1-carboxylate
CID 122456746
(2S)-2-(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-2-tert-butylpyrrolidine-1-carboxylic acid
CID 122456802

Frequently Asked Questions

What is the IUPAC name of methyl N-[(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-tert-butylcarbamate?
The IUPAC name of methyl N-[(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-tert-butylcarbamate (CID 142753060) is methyl N-[(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-tert-butylcarbamate.
What is the SMILES notation for methyl N-[(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-tert-butylcarbamate?
The canonical SMILES for methyl N-[(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-tert-butylcarbamate is COC(=O)N(CC1OCCc2c(Br)ccc(F)c21)C(C)(C)C.
What is the InChIKey of methyl N-[(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-tert-butylcarbamate?
The InChIKey is VSUNWSYFGHJPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO3/c1-16(2,3)19(15(20)21-4)9-13-14-10(7-8-22-13)11(17)5-6-12(14)18/h5-6,13H,7-9H2,1-4H3.
What are the key properties of methyl N-[(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-tert-butylcarbamate?
methyl N-[(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-tert-butylcarbamate has a molecular weight of 374.25 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(5-bromo-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)methyl]-N-tert-butylcarbamate is sourced from PubChem (CID 142753060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).