6-(4-bromophenyl)-7H-indolizin-8-one;tert-butyl 3-hydroxy-3-[4-(8-oxo-7H-indolizin-6-yl)phenyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;6-[4-(3-hydroxyazetidin-3-yl)phenyl]-7H-indolizin-8-one

C61H63BrN6O10 — CID 162029137

IUPAC6-(4-bromophenyl)-7H-indolizin-8-one;tert-butyl 3-hydroxy-3-[4-(8-oxo-7H-indolizin-6-yl)phenyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;6-[4-(3-hydroxyazetidin-3-yl)phenyl]-7H-indolizin-8-one
SMILESCC(C)(C)OC(=O)N1CC(=O)C1.CC(C)(C)OC(=O)N1CC(O)(c2ccc(C3=Cn4cccc4C(=O)C3)cc2)C1.O=C1CC(c2ccc(Br)cc2)=Cn2cccc21.O=C1CC(c2ccc(C3(O)CNC3)cc2)=Cn2cccc21
InChIInChI=1S/C22H24N2O4.C17H16N2O2.C14H10BrNO.C8H13NO3/c1-21(2,3)28-20(26)24-13-22(27,14-24)17-8-6-15(7-9-17)16-11-19(25)18-5-4-10-23(18)12-16;20-16-8-13(9-19-7-1-2-15(16)19)12-3-5-14(6-4-12)17(21)10-18-11-17;15-12-5-3-10(4-6-12)11-8-14(17)13-2-1-7-16(13)9-11;1-8(2,3)12-7(11)9-4-6(10)5-9/h4-10,12,27H,11,13-14H2,1-3H3;1-7,9,18,21H,8,10-11H2;1-7,9H,8H2;4-5H2,1-3H3
InChIKeyYVUBHICODGQGPL-UHFFFAOYSA-N
MW1120.11 g/mol
LogP10.02
Rot. Bonds5

About 6-(4-bromophenyl)-7H-indolizin-8-one;tert-butyl 3-hydroxy-3-[4-(8-oxo-7H-indolizin-6-yl)phenyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;6-[4-(3-hydroxyazetidin-3-yl)phenyl]-7H-indolizin-8-one

6-(4-bromophenyl)-7H-indolizin-8-one;tert-butyl 3-hydroxy-3-[4-(8-oxo-7H-indolizin-6-yl)phenyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;6-[4-(3-hydroxyazetidin-3-yl)phenyl]-7H-indolizin-8-one (PubChem CID 162029137) has the molecular formula C61H63BrN6O10 and a molecular weight of 1120.11 g/mol. Its IUPAC name is 6-(4-bromophenyl)-7H-indolizin-8-one;tert-butyl 3-hydroxy-3-[4-(8-oxo-7H-indolizin-6-yl)phenyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;6-[4-(3-hydroxyazetidin-3-yl)phenyl]-7H-indolizin-8-one.

Molecular Properties

Compound Name6-(4-bromophenyl)-7H-indolizin-8-one;tert-butyl 3-hydroxy-3-[4-(8-oxo-7H-indolizin-6-yl)phenyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;6-[4-(3-hydroxyazetidin-3-yl)phenyl]-7H-indolizin-8-one
PubChem CID162029137
Molecular FormulaC61H63BrN6O10
Molecular Weight1120.11 g/mol
Exact Mass1118.38
IUPAC Name6-(4-bromophenyl)-7H-indolizin-8-one;tert-butyl 3-hydroxy-3-[4-(8-oxo-7H-indolizin-6-yl)phenyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;6-[4-(3-hydroxyazetidin-3-yl)phenyl]-7H-indolizin-8-one
SMILESCC(C)(C)OC(=O)N1CC(=O)C1.CC(C)(C)OC(=O)N1CC(O)(c2ccc(C3=Cn4cccc4C(=O)C3)cc2)C1.O=C1CC(c2ccc(Br)cc2)=Cn2cccc21.O=C1CC(c2ccc(C3(O)CNC3)cc2)=Cn2cccc21
InChIInChI=1S/C22H24N2O4.C17H16N2O2.C14H10BrNO.C8H13NO3/c1-21(2,3)28-20(26)24-13-22(27,14-24)17-8-6-15(7-9-17)16-11-19(25)18-5-4-10-23(18)12-16;20-16-8-13(9-19-7-1-2-15(16)19)12-3-5-14(6-4-12)17(21)10-18-11-17;15-12-5-3-10(4-6-12)11-8-14(17)13-2-1-7-16(13)9-11;1-8(2,3)12-7(11)9-4-6(10)5-9/h4-10,12,27H,11,13-14H2,1-3H3;1-7,9,18,21H,8,10-11H2;1-7,9H,8H2;4-5H2,1-3H3
InChIKeyYVUBHICODGQGPL-UHFFFAOYSA-N
XLogP10.02
TPSA194.64 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.11
LogP ≤ 510.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 6-(4-bromophenyl)-7H-indolizin-8-one;tert-butyl 3-hydroxy-3-[4-(8-oxo-7H-indolizin-6-yl)phenyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;6-[4-(3-hydroxyazetidin-3-yl)phenyl]-7H-indolizin-8-one with MolForge

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Related Compounds

magnesium;3-(4-bromophenyl)-2H-pyrrolo[1,2-a]pyrazin-1-one;carbanide;3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;methyl 4-(1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)benzoate;chloride
CID 158267865
3-(4-bromophenyl)-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(5-hydroxypent-1-en-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(2-methyloxolan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;pent-4-en-1-ol
CID 159444518

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-7H-indolizin-8-one;tert-butyl 3-hydroxy-3-[4-(8-oxo-7H-indolizin-6-yl)phenyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;6-[4-(3-hydroxyazetidin-3-yl)phenyl]-7H-indolizin-8-one?
The IUPAC name of 6-(4-bromophenyl)-7H-indolizin-8-one;tert-butyl 3-hydroxy-3-[4-(8-oxo-7H-indolizin-6-yl)phenyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;6-[4-(3-hydroxyazetidin-3-yl)phenyl]-7H-indolizin-8-one (CID 162029137) is 6-(4-bromophenyl)-7H-indolizin-8-one;tert-butyl 3-hydroxy-3-[4-(8-oxo-7H-indolizin-6-yl)phenyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;6-[4-(3-hydroxyazetidin-3-yl)phenyl]-7H-indolizin-8-one.
What is the SMILES notation for 6-(4-bromophenyl)-7H-indolizin-8-one;tert-butyl 3-hydroxy-3-[4-(8-oxo-7H-indolizin-6-yl)phenyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;6-[4-(3-hydroxyazetidin-3-yl)phenyl]-7H-indolizin-8-one?
The canonical SMILES for 6-(4-bromophenyl)-7H-indolizin-8-one;tert-butyl 3-hydroxy-3-[4-(8-oxo-7H-indolizin-6-yl)phenyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;6-[4-(3-hydroxyazetidin-3-yl)phenyl]-7H-indolizin-8-one is CC(C)(C)OC(=O)N1CC(=O)C1.CC(C)(C)OC(=O)N1CC(O)(c2ccc(C3=Cn4cccc4C(=O)C3)cc2)C1.O=C1CC(c2ccc(Br)cc2)=Cn2cccc21.O=C1CC(c2ccc(C3(O)CNC3)cc2)=Cn2cccc21.
What is the InChIKey of 6-(4-bromophenyl)-7H-indolizin-8-one;tert-butyl 3-hydroxy-3-[4-(8-oxo-7H-indolizin-6-yl)phenyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;6-[4-(3-hydroxyazetidin-3-yl)phenyl]-7H-indolizin-8-one?
The InChIKey is YVUBHICODGQGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4.C17H16N2O2.C14H10BrNO.C8H13NO3/c1-21(2,3)28-20(26)24-13-22(27,14-24)17-8-6-15(7-9-17)16-11-19(25)18-5-4-10-23(18)12-16;20-16-8-13(9-19-7-1-2-15(16)19)12-3-5-14(6-4-12)17(21)10-18-11-17;15-12-5-3-10(4-6-12)11-8-14(17)13-2-1-7-16(13)9-11;1-8(2,3)12-7(11)9-4-6(10)5-9/h4-10,12,27H,11,13-14H2,1-3H3;1-7,9,18,21H,8,10-11H2;1-7,9H,8H2;4-5H2,1-3H3.
What are the key properties of 6-(4-bromophenyl)-7H-indolizin-8-one;tert-butyl 3-hydroxy-3-[4-(8-oxo-7H-indolizin-6-yl)phenyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;6-[4-(3-hydroxyazetidin-3-yl)phenyl]-7H-indolizin-8-one?
6-(4-bromophenyl)-7H-indolizin-8-one;tert-butyl 3-hydroxy-3-[4-(8-oxo-7H-indolizin-6-yl)phenyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;6-[4-(3-hydroxyazetidin-3-yl)phenyl]-7H-indolizin-8-one has a molecular weight of 1120.11 g/mol, XLogP of 10.02, 5 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-7H-indolizin-8-one;tert-butyl 3-hydroxy-3-[4-(8-oxo-7H-indolizin-6-yl)phenyl]azetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;6-[4-(3-hydroxyazetidin-3-yl)phenyl]-7H-indolizin-8-one is sourced from PubChem (CID 162029137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).