tert-butyl N-[6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate

C25H31BrFN3O3 — CID 138734357

IUPACtert-butyl N-[6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate
SMILESCN(CCCCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H31BrFN3O3/c1-25(2,3)33-24(31)30(4)13-7-5-6-8-14-32-18-10-12-19(21(27)16-18)23-20-11-9-17(26)15-22(20)28-29-23/h9-12,15-16H,5-8,13-14H2,1-4H3,(H,28,29)
InChIKeyAZTNHRVKBNHHQS-UHFFFAOYSA-N
MW520.44 g/mol
LogP6.94
Rot. Bonds9

About tert-butyl N-[6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate

tert-butyl N-[6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate (PubChem CID 138734357) has the molecular formula C25H31BrFN3O3 and a molecular weight of 520.44 g/mol. Its IUPAC name is tert-butyl N-[6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate
PubChem CID138734357
Molecular FormulaC25H31BrFN3O3
Molecular Weight520.44 g/mol
Exact Mass519.15
IUPAC Nametert-butyl N-[6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate
SMILESCN(CCCCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H31BrFN3O3/c1-25(2,3)33-24(31)30(4)13-7-5-6-8-14-32-18-10-12-19(21(27)16-18)23-20-11-9-17(26)15-22(20)28-29-23/h9-12,15-16H,5-8,13-14H2,1-4H3,(H,28,29)
InChIKeyAZTNHRVKBNHHQS-UHFFFAOYSA-N
XLogP6.94
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.44
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate (CID 138734357) is tert-butyl N-[6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate is CN(CCCCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate?
The InChIKey is AZTNHRVKBNHHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrFN3O3/c1-25(2,3)33-24(31)30(4)13-7-5-6-8-14-32-18-10-12-19(21(27)16-18)23-20-11-9-17(26)15-22(20)28-29-23/h9-12,15-16H,5-8,13-14H2,1-4H3,(H,28,29).
What are the key properties of tert-butyl N-[6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate?
tert-butyl N-[6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate has a molecular weight of 520.44 g/mol, XLogP of 6.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]hexyl]-N-methylcarbamate is sourced from PubChem (CID 138734357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).