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

C23H27BrFN3O3 — CID 138734376

IUPACtert-butyl N-[4-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]butyl]-N-methylcarbamate
SMILESCN(CCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H27BrFN3O3/c1-23(2,3)31-22(29)28(4)11-5-6-12-30-16-8-10-17(19(25)14-16)21-18-9-7-15(24)13-20(18)26-27-21/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,26,27)
InChIKeyFBTKMQJMEVXVDY-UHFFFAOYSA-N
MW492.39 g/mol
LogP6.16
Rot. Bonds7

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

tert-butyl N-[4-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]butyl]-N-methylcarbamate (PubChem CID 138734376) has the molecular formula C23H27BrFN3O3 and a molecular weight of 492.39 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]butyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]butyl]-N-methylcarbamate
PubChem CID138734376
Molecular FormulaC23H27BrFN3O3
Molecular Weight492.39 g/mol
Exact Mass491.12
IUPAC Nametert-butyl N-[4-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]butyl]-N-methylcarbamate
SMILESCN(CCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H27BrFN3O3/c1-23(2,3)31-22(29)28(4)11-5-6-12-30-16-8-10-17(19(25)14-16)21-18-9-7-15(24)13-20(18)26-27-21/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,26,27)
InChIKeyFBTKMQJMEVXVDY-UHFFFAOYSA-N
XLogP6.16
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.39
LogP ≤ 56.16
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-[4-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]butyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]butyl]-N-methylcarbamate (CID 138734376) is tert-butyl N-[4-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]butyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]butyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]butyl]-N-methylcarbamate is CN(CCCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]butyl]-N-methylcarbamate?
The InChIKey is FBTKMQJMEVXVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrFN3O3/c1-23(2,3)31-22(29)28(4)11-5-6-12-30-16-8-10-17(19(25)14-16)21-18-9-7-15(24)13-20(18)26-27-21/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,26,27).
What are the key properties of tert-butyl N-[4-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]butyl]-N-methylcarbamate?
tert-butyl N-[4-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]butyl]-N-methylcarbamate has a molecular weight of 492.39 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]butyl]-N-methylcarbamate is sourced from PubChem (CID 138734376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).