(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride

C58H53B2Cl7N6O9 — CID 158217842

IUPAC(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride
SMILESCC1(C)OB(O)c2ccc(CN)cc21.CC1(C)OB(O)c2ccc(CNC(=O)c3ccc(C4=NOC(C)(c5cc(Cl)c(Cl)c(Cl)c5)C4)c4cccn34)cc21.CC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C(=O)O)n3cccc23)=NO1.Cl
InChIInChI=1S/C29H25BCl3N3O4.C19H13Cl3N2O3.C10H14BNO2.ClH/c1-28(2)19-11-16(6-8-20(19)30(38)39-28)15-34-27(37)25-9-7-18(24-5-4-10-36(24)25)23-14-29(3,40-35-23)17-12-21(31)26(33)22(32)13-17;1-19(10-7-12(20)17(22)13(21)8-10)9-14(23-27-19)11-4-5-16(18(25)26)24-6-2-3-15(11)24;1-10(2)8-5-7(6-12)3-4-9(8)11(13)14-10;/h4-13,38H,14-15H2,1-3H3,(H,34,37);2-8H,9H2,1H3,(H,25,26);3-5,13H,6,12H2,1-2H3;1H
InChIKeyCOBXYMBEOIIZTL-UHFFFAOYSA-N
MW1247.89 g/mol
LogP11.98
Rot. Bonds9

About (1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride

(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride (PubChem CID 158217842) has the molecular formula C58H53B2Cl7N6O9 and a molecular weight of 1247.89 g/mol. Its IUPAC name is (1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride
PubChem CID158217842
Molecular FormulaC58H53B2Cl7N6O9
Molecular Weight1247.89 g/mol
Exact Mass1244.19
IUPAC Name(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride
SMILESCC1(C)OB(O)c2ccc(CN)cc21.CC1(C)OB(O)c2ccc(CNC(=O)c3ccc(C4=NOC(C)(c5cc(Cl)c(Cl)c(Cl)c5)C4)c4cccn34)cc21.CC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C(=O)O)n3cccc23)=NO1.Cl
InChIInChI=1S/C29H25BCl3N3O4.C19H13Cl3N2O3.C10H14BNO2.ClH/c1-28(2)19-11-16(6-8-20(19)30(38)39-28)15-34-27(37)25-9-7-18(24-5-4-10-36(24)25)23-14-29(3,40-35-23)17-12-21(31)26(33)22(32)13-17;1-19(10-7-12(20)17(22)13(21)8-10)9-14(23-27-19)11-4-5-16(18(25)26)24-6-2-3-15(11)24;1-10(2)8-5-7(6-12)3-4-9(8)11(13)14-10;/h4-13,38H,14-15H2,1-3H3,(H,34,37);2-8H,9H2,1H3,(H,25,26);3-5,13H,6,12H2,1-2H3;1H
InChIKeyCOBXYMBEOIIZTL-UHFFFAOYSA-N
XLogP11.98
TPSA203.34 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001247.89
LogP ≤ 511.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride with MolForge

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Related Compounds

N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[(5R)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide
CID 71576425
N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[(5S)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide
CID 71576388
N-[[3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide
CID 71575781
4-[(5R)-5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-2-methylbenzamide
CID 129011775
1-[4-[5-(3,5-dichloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)propan-1-one
CID 159860108
N-ethyl-N'-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide
CID 58468252
N-ethyl-3-fluoro-3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide
CID 58079754
ethyl 3-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]-3-oxopropanoate
CID 58468246
3-(2-chlorophenyl)-5-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxamide
CID 46951655
1-[3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone
CID 58079803
5-(3,4-dichlorophenyl)-3-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-5-methyl-4H-1,2-oxazole;1,2-dichloro-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene;(5Z)-N,1-dihydroxy-3,3-dimethyl-2,1-benzoxaborole-5-carboximidoyl chloride
CID 172945965
2-ethyl-N-[(4-methoxyphenyl)methyl]-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzamide
CID 123691533

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride?
The IUPAC name of (1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride (CID 158217842) is (1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride.
What is the SMILES notation for (1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride?
The canonical SMILES for (1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride is CC1(C)OB(O)c2ccc(CN)cc21.CC1(C)OB(O)c2ccc(CNC(=O)c3ccc(C4=NOC(C)(c5cc(Cl)c(Cl)c(Cl)c5)C4)c4cccn34)cc21.CC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C(=O)O)n3cccc23)=NO1.Cl.
What is the InChIKey of (1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride?
The InChIKey is COBXYMBEOIIZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BCl3N3O4.C19H13Cl3N2O3.C10H14BNO2.ClH/c1-28(2)19-11-16(6-8-20(19)30(38)39-28)15-34-27(37)25-9-7-18(24-5-4-10-36(24)25)23-14-29(3,40-35-23)17-12-21(31)26(33)22(32)13-17;1-19(10-7-12(20)17(22)13(21)8-10)9-14(23-27-19)11-4-5-16(18(25)26)24-6-2-3-15(11)24;1-10(2)8-5-7(6-12)3-4-9(8)11(13)14-10;/h4-13,38H,14-15H2,1-3H3,(H,34,37);2-8H,9H2,1H3,(H,25,26);3-5,13H,6,12H2,1-2H3;1H.
What are the key properties of (1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride?
(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride has a molecular weight of 1247.89 g/mol, XLogP of 11.98, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methanamine;N-[(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)methyl]-8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxamide;8-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 158217842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).