6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)azetidine-1-carboxylate

C46H65Br2FN6O8 — CID 159418604

IUPAC6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(C)(C)O)C1.CC(C)(C)OC(=O)N1CC(C(C)(C)Oc2cc(Br)cc3c2cnn3C2CCCCO2)C1.Fc1cc(Br)cc2c1cnn2C1CCCCO1
InChIInChI=1S/C23H32BrN3O4.C12H12BrFN2O.C11H21NO3/c1-22(2,3)31-21(28)26-13-15(14-26)23(4,5)30-19-11-16(24)10-18-17(19)12-25-27(18)20-8-6-7-9-29-20;13-8-5-10(14)9-7-15-16(11(9)6-8)12-3-1-2-4-17-12;1-10(2,3)15-9(13)12-6-8(7-12)11(4,5)14/h10-12,15,20H,6-9,13-14H2,1-5H3;5-7,12H,1-4H2;8,14H,6-7H2,1-5H3
InChIKeyLPMDXSWSWOHTCG-UHFFFAOYSA-N
MW1008.87 g/mol
LogP10.78
Rot. Bonds6

About 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)azetidine-1-carboxylate

6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)azetidine-1-carboxylate (PubChem CID 159418604) has the molecular formula C46H65Br2FN6O8 and a molecular weight of 1008.87 g/mol. Its IUPAC name is 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Name6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)azetidine-1-carboxylate
PubChem CID159418604
Molecular FormulaC46H65Br2FN6O8
Molecular Weight1008.87 g/mol
Exact Mass1006.32
IUPAC Name6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(C)(C)O)C1.CC(C)(C)OC(=O)N1CC(C(C)(C)Oc2cc(Br)cc3c2cnn3C2CCCCO2)C1.Fc1cc(Br)cc2c1cnn2C1CCCCO1
InChIInChI=1S/C23H32BrN3O4.C12H12BrFN2O.C11H21NO3/c1-22(2,3)31-21(28)26-13-15(14-26)23(4,5)30-19-11-16(24)10-18-17(19)12-25-27(18)20-8-6-7-9-29-20;13-8-5-10(14)9-7-15-16(11(9)6-8)12-3-1-2-4-17-12;1-10(2,3)15-9(13)12-6-8(7-12)11(4,5)14/h10-12,15,20H,6-9,13-14H2,1-5H3;5-7,12H,1-4H2;8,14H,6-7H2,1-5H3
InChIKeyLPMDXSWSWOHTCG-UHFFFAOYSA-N
XLogP10.78
TPSA142.64 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.87
LogP ≤ 510.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)azetidine-1-carboxylate with MolForge

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Related Compounds

Tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate
CID 137459576
Tert-butyl 4-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxy-4-methylpiperidine-1-carboxylate
CID 137459581
Tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate
CID 137459594
(3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylic acid
CID 137459653
(3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid
CID 137459667
tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 137471097
tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate
CID 137471157
Tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate
CID 140959023
Tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid
CID 157197780
Tert-butyl 3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]-3-cyanoazetidine-1-carboxylate;tert-butyl 3-cyano-3-[[6-(3-fluoro-4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]azetidine-1-carboxylate;(3-fluoro-4-hydroxyphenyl)boronic acid
CID 157918685
tert-butyl (3S)-3-[[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[6-(4-hydroxyphenyl)-1-(oxan-2-yl)indazol-4-yl]oxymethyl]pyrrolidine-1-carboxylate;(4-hydroxyphenyl)boronic acid
CID 158216840
6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl (3S)-3-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate
CID 158271551

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)azetidine-1-carboxylate?
The IUPAC name of 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)azetidine-1-carboxylate (CID 159418604) is 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)azetidine-1-carboxylate.
What is the SMILES notation for 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)azetidine-1-carboxylate?
The canonical SMILES for 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(C)(C)O)C1.CC(C)(C)OC(=O)N1CC(C(C)(C)Oc2cc(Br)cc3c2cnn3C2CCCCO2)C1.Fc1cc(Br)cc2c1cnn2C1CCCCO1.
What is the InChIKey of 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)azetidine-1-carboxylate?
The InChIKey is LPMDXSWSWOHTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrN3O4.C12H12BrFN2O.C11H21NO3/c1-22(2,3)31-21(28)26-13-15(14-26)23(4,5)30-19-11-16(24)10-18-17(19)12-25-27(18)20-8-6-7-9-29-20;13-8-5-10(14)9-7-15-16(11(9)6-8)12-3-1-2-4-17-12;1-10(2,3)15-9(13)12-6-8(7-12)11(4,5)14/h10-12,15,20H,6-9,13-14H2,1-5H3;5-7,12H,1-4H2;8,14H,6-7H2,1-5H3.
What are the key properties of 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)azetidine-1-carboxylate?
6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)azetidine-1-carboxylate has a molecular weight of 1008.87 g/mol, XLogP of 10.78, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-fluoro-1-(oxan-2-yl)indazole;tert-butyl 3-[2-[6-bromo-1-(oxan-2-yl)indazol-4-yl]oxypropan-2-yl]azetidine-1-carboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)azetidine-1-carboxylate is sourced from PubChem (CID 159418604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).