tert-butyl N-[3-(7-bromo-5-fluoro-2-methylbenzimidazol-1-yl)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate

C23H37BrFN3O3Si — CID 174055431

IUPACtert-butyl N-[3-(7-bromo-5-fluoro-2-methylbenzimidazol-1-yl)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate
SMILESCc1nc2cc(F)cc(Br)c2n1CC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H37BrFN3O3Si/c1-15-26-19-12-16(25)11-18(24)20(19)28(15)14-17(31-32(9,10)23(5,6)7)13-27(8)21(29)30-22(2,3)4/h11-12,17H,13-14H2,1-10H3
InChIKeyMGLLXWFSDYVPFH-UHFFFAOYSA-N
MW530.56 g/mol
LogP6.50
Rot. Bonds6

About tert-butyl N-[3-(7-bromo-5-fluoro-2-methylbenzimidazol-1-yl)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate

tert-butyl N-[3-(7-bromo-5-fluoro-2-methylbenzimidazol-1-yl)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate (PubChem CID 174055431) has the molecular formula C23H37BrFN3O3Si and a molecular weight of 530.56 g/mol. Its IUPAC name is tert-butyl N-[3-(7-bromo-5-fluoro-2-methylbenzimidazol-1-yl)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(7-bromo-5-fluoro-2-methylbenzimidazol-1-yl)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate
PubChem CID174055431
Molecular FormulaC23H37BrFN3O3Si
Molecular Weight530.56 g/mol
Exact Mass529.18
IUPAC Nametert-butyl N-[3-(7-bromo-5-fluoro-2-methylbenzimidazol-1-yl)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate
SMILESCc1nc2cc(F)cc(Br)c2n1CC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H37BrFN3O3Si/c1-15-26-19-12-16(25)11-18(24)20(19)28(15)14-17(31-32(9,10)23(5,6)7)13-27(8)21(29)30-22(2,3)4/h11-12,17H,13-14H2,1-10H3
InChIKeyMGLLXWFSDYVPFH-UHFFFAOYSA-N
XLogP6.50
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.56
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-ethoxy-3-[2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propyl]-N-methylcarbamate
CID 169121650
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-chloro-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-fluorophenoxy]propyl]-N-methylcarbamate
CID 174113367
tert-butyl N-[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-N-methylcarbamate
CID 59738347
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]-5-methyl-6-[[(3R)-oxolan-3-yl]amino]pyrimidin-2-yl]phenoxy]propyl]-N-methylcarbamate
CID 90425983
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-oxo-4-(propan-2-ylamino)butyl]-N-methylcarbamate
CID 123313844
tert-butyl N-[2-(2,4-difluorophenyl)butyl]-N-methylcarbamate
CID 145296649
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]propyl]-N-methylcarbamate
CID 90425016
tert-butyl N-[[2-(3-bromo-2,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate
CID 164903049
tert-butyl N-(3,6-dibromo-2-pyridinyl)-N-[2-(3,5-difluorophenyl)ethyl]carbamate
CID 90280386
tert-butyl N-(2-bromopropyl)-N-methylcarbamate
CID 114293384
tert-butyl N-(2-fluoropropyl)-N-methylcarbamate
CID 123325523
(2R)-2-[(3-bromophenyl)methyl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 25417710

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(7-bromo-5-fluoro-2-methylbenzimidazol-1-yl)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(7-bromo-5-fluoro-2-methylbenzimidazol-1-yl)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate (CID 174055431) is tert-butyl N-[3-(7-bromo-5-fluoro-2-methylbenzimidazol-1-yl)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(7-bromo-5-fluoro-2-methylbenzimidazol-1-yl)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(7-bromo-5-fluoro-2-methylbenzimidazol-1-yl)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate is Cc1nc2cc(F)cc(Br)c2n1CC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(7-bromo-5-fluoro-2-methylbenzimidazol-1-yl)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate?
The InChIKey is MGLLXWFSDYVPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37BrFN3O3Si/c1-15-26-19-12-16(25)11-18(24)20(19)28(15)14-17(31-32(9,10)23(5,6)7)13-27(8)21(29)30-22(2,3)4/h11-12,17H,13-14H2,1-10H3.
What are the key properties of tert-butyl N-[3-(7-bromo-5-fluoro-2-methylbenzimidazol-1-yl)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate?
tert-butyl N-[3-(7-bromo-5-fluoro-2-methylbenzimidazol-1-yl)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate has a molecular weight of 530.56 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(7-bromo-5-fluoro-2-methylbenzimidazol-1-yl)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-N-methylcarbamate is sourced from PubChem (CID 174055431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).