(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methane;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride

C63H65B2Cl7N6O9 — CID 158766640

IUPAC(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methane;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride
SMILESC.CC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C(=O)O)c3cccn23)=NO1.CCC1(CC)OB(O)c2cc(CN)ccc21.CCC1(CC)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(C)(c5cc(Cl)c(Cl)c(Cl)c5)C4)n4cccc34)ccc21.Cl
InChIInChI=1S/C31H29BCl3N3O4.C19H13Cl3N2O3.C12H18BNO2.CH4.ClH/c1-4-31(5-2)21-10-8-18(13-22(21)32(40)41-31)17-36-29(39)20-9-11-27(38-12-6-7-26(20)38)25-16-30(3,42-37-25)19-14-23(33)28(35)24(34)15-19;1-19(10-7-12(20)17(22)13(21)8-10)9-14(23-27-19)16-5-4-11(18(25)26)15-3-2-6-24(15)16;1-3-12(4-2)10-6-5-9(8-14)7-11(10)13(15)16-12;;/h6-15,40H,4-5,16-17H2,1-3H3,(H,36,39);2-8H,9H2,1H3,(H,25,26);5-7,15H,3-4,8,14H2,1-2H3;1H4;1H
InChIKeyWWOUOIBOFXJJBY-UHFFFAOYSA-N
MW1320.04 g/mol
LogP14.18
Rot. Bonds13

About (3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methane;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride

(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methane;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride (PubChem CID 158766640) has the molecular formula C63H65B2Cl7N6O9 and a molecular weight of 1320.04 g/mol. Its IUPAC name is (3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methane;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methane;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride
PubChem CID158766640
Molecular FormulaC63H65B2Cl7N6O9
Molecular Weight1320.04 g/mol
Exact Mass1316.28
IUPAC Name(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methane;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride
SMILESC.CC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C(=O)O)c3cccn23)=NO1.CCC1(CC)OB(O)c2cc(CN)ccc21.CCC1(CC)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(C)(c5cc(Cl)c(Cl)c(Cl)c5)C4)n4cccc34)ccc21.Cl
InChIInChI=1S/C31H29BCl3N3O4.C19H13Cl3N2O3.C12H18BNO2.CH4.ClH/c1-4-31(5-2)21-10-8-18(13-22(21)32(40)41-31)17-36-29(39)20-9-11-27(38-12-6-7-26(20)38)25-16-30(3,42-37-25)19-14-23(33)28(35)24(34)15-19;1-19(10-7-12(20)17(22)13(21)8-10)9-14(23-27-19)16-5-4-11(18(25)26)15-3-2-6-24(15)16;1-3-12(4-2)10-6-5-9(8-14)7-11(10)13(15)16-12;;/h6-15,40H,4-5,16-17H2,1-3H3,(H,36,39);2-8H,9H2,1H3,(H,25,26);5-7,15H,3-4,8,14H2,1-2H3;1H4;1H
InChIKeyWWOUOIBOFXJJBY-UHFFFAOYSA-N
XLogP14.18
TPSA203.34 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001320.04
LogP ≤ 514.18
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 (3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methane;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride with MolForge

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Related Compounds

N-((3,3-diethyl-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-6-yl)methyl)-5-(5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)indolizine-8-carboxamide
CID 71575730
N-((3,3-bis(fluoromethyl)-1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-6-yl)methyl)-5-(5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)indolizine-8-carboxamide
CID 71575781
N-((1-hydroxy-1H-spiro[benzo[c][1,2]oxaborole-3,1'-cyclopentan]-6-yl)methyl)-5-(5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)indolizine-8-carboxamide
CID 71575831
N-(2-(1-hydroxy-3,3-dimethyl-1,3-dihydrobenzo[c][1,2]oxaborol-6-yl)ethyl)-5-(5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)indolizine-8-carboxamide
CID 71575834
N-(1-(1-hydroxy-3,3-dimethyl-1,3-dihydrobenzo[c][1,2]oxaborol-6-yl)ethyl)-5-(5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)indolizine-8-carboxamide
CID 71575946
N-[(5-chloro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide
CID 71576007
N-[(4-fluoro-1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-6-yl)methyl]-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide
CID 71576008
N-((1-hydroxy-3,3-dimethyl-1,3-dihydrobenzo[c][1,2]oxaborol-6-yl)methyl)-5-(5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)indolizine-8-carboxamide
CID 71576341
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-[(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-1,3-dihydrobenzo[c][1,2]oxaborol-5-yl)methyl)-5-(5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl)indolizine-8-carboxamide
CID 71576471
N-[[3,3-bis(fluoromethyl)-1-hydroxy-2,1-benzoxaborol-6-yl]methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide
CID 89577958

Frequently Asked Questions

What is the IUPAC name of (3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methane;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride?
The IUPAC name of (3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methane;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride (CID 158766640) is (3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methane;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride.
What is the SMILES notation for (3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methane;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride?
The canonical SMILES for (3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methane;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride is C.CC1(c2cc(Cl)c(Cl)c(Cl)c2)CC(c2ccc(C(=O)O)c3cccn23)=NO1.CCC1(CC)OB(O)c2cc(CN)ccc21.CCC1(CC)OB(O)c2cc(CNC(=O)c3ccc(C4=NOC(C)(c5cc(Cl)c(Cl)c(Cl)c5)C4)n4cccc34)ccc21.Cl.
What is the InChIKey of (3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methane;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride?
The InChIKey is WWOUOIBOFXJJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BCl3N3O4.C19H13Cl3N2O3.C12H18BNO2.CH4.ClH/c1-4-31(5-2)21-10-8-18(13-22(21)32(40)41-31)17-36-29(39)20-9-11-27(38-12-6-7-26(20)38)25-16-30(3,42-37-25)19-14-23(33)28(35)24(34)15-19;1-19(10-7-12(20)17(22)13(21)8-10)9-14(23-27-19)16-5-4-11(18(25)26)15-3-2-6-24(15)16;1-3-12(4-2)10-6-5-9(8-14)7-11(10)13(15)16-12;;/h6-15,40H,4-5,16-17H2,1-3H3,(H,36,39);2-8H,9H2,1H3,(H,25,26);5-7,15H,3-4,8,14H2,1-2H3;1H4;1H.
What are the key properties of (3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methane;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride?
(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methane;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride has a molecular weight of 1320.04 g/mol, XLogP of 14.18, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methanamine;N-[(3,3-diethyl-1-hydroxy-2,1-benzoxaborol-6-yl)methyl]-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxamide;methane;5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]indolizine-8-carboxylic acid;hydrochloride is sourced from PubChem (CID 158766640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).