lithium;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;methyl (4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;methyl (4R)-6-bromo-4-(phenylmethoxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydroxide

C102H98BBr4Cl3F6LiN17O24 — CID 158583174

About lithium;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;methyl (4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;methyl (4R)-6-bromo-4-(phenylmethoxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydroxide

lithium;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;methyl (4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;methyl (4R)-6-bromo-4-(phenylmethoxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydroxide (PubChem CID 158583174) has the molecular formula C102H98BBr4Cl3F6LiN17O24 and a molecular weight of 2503.72 g/mol. Its IUPAC name is lithium;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;methyl (4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;methyl (4R)-6-bromo-4-(phenylmethoxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydroxide.

Molecular Properties

• Compound Name: lithium;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;methyl (4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;methyl (4R)-6-bromo-4-(phenylmethoxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydroxide
• PubChem CID: 158583174
• Molecular Formula: C102H98BBr4Cl3F6LiN17O24
• Molecular Weight: 2503.72 g/mol
• Exact Mass: 2497.29
• IUPAC Name: lithium;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;methyl (4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;methyl (4R)-6-bromo-4-(phenylmethoxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydroxide
• SMILES: CC1(C)OB(c2ccn[nH]2)OC1(C)C.COC(=O)c1cc(Br)c2c(c1)nc1n2[C@H](CO)COC1.COC(=O)c1cc(Br)c2c(c1)nc1n2[C@H](COCc2ccccc2)COC1.Nc1ccc(OC(F)(F)Cl)cc1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c2c(c1)nc1n2[C@H](CO)COC1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)nc1n2[C@H](CO)COC1.O=C(O)c1cc(Br)c2c(c1)nc1n2[C@H](CO)COC1.[Li+].[OH-]
• InChI: InChI=1S/C22H18ClF2N5O4.C20H19BrN2O4.C19H15BrClF2N3O4.C13H13BrN2O4.C12H11BrN2O4.C9H15BN2O2.C7H6ClF2NO.Li.H2O/c23-22(24,25)34-15-3-1-13(2-4-15)27-21(32)12-7-16(17-5-6-26-29-17)20-18(8-12)28-19-11-33-10-14(9-31)30(19)20;1-25-20(24)14-7-16(21)19-17(8-14)22-18-12-27-11-15(23(18)19)10-26-9-13-5-3-2-4-6-13;20-14-5-10(6-15-17(14)26-12(7-27)8-29-9-16(26)25-15)18(28)24-11-1-3-13(4-2-11)30-19(21,22)23;1-19-13(18)7-2-9(14)12-10(3-7)15-11-6-20-5-8(4-17)16(11)12;13-8-1-6(12(17)18)2-9-11(8)15-7(3-16)4-19-5-10(15)14-9;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;8-7(9,10)12-6-3-1-5(11)2-4-6;;/h1-8,14,31H,9-11H2,(H,26,29)(H,27,32);2-8,15H,9-12H2,1H3;1-6,12,27H,7-9H2,(H,24,28);2-3,8,17H,4-6H2,1H3;1-2,7,16H,3-5H2,(H,17,18);5-6H,1-4H3,(H,11,12);1-4H,11H2;;1H2/q;;;;;;;+1;/p-1/t14-;15-;12-;8-;7-;;;;/m11111..../s1
• InChIKey: HTMPVYFEQRAZLE-XLCXLSNFSA-M
• XLogP: 15.25
• TPSA: 533.03 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 36
• Rotatable Bonds: 23
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2503.72
LogP ≤ 5	15.25
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;methyl (4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;methyl (4R)-6-bromo-4-(phenylmethoxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydroxide?

The IUPAC name of lithium;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;methyl (4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;methyl (4R)-6-bromo-4-(phenylmethoxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydroxide (CID 158583174) is lithium;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;methyl (4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;methyl (4R)-6-bromo-4-(phenylmethoxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydroxide.

What is the SMILES notation for lithium;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;methyl (4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;methyl (4R)-6-bromo-4-(phenylmethoxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydroxide?

The canonical SMILES for lithium;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;methyl (4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;methyl (4R)-6-bromo-4-(phenylmethoxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydroxide is CC1(C)OB(c2ccn[nH]2)OC1(C)C.COC(=O)c1cc(Br)c2c(c1)nc1n2[C@H](CO)COC1.COC(=O)c1cc(Br)c2c(c1)nc1n2[C@H](COCc2ccccc2)COC1.Nc1ccc(OC(F)(F)Cl)cc1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2ccn[nH]2)c2c(c1)nc1n2[C@H](CO)COC1.O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(Br)c2c(c1)nc1n2[C@H](CO)COC1.O=C(O)c1cc(Br)c2c(c1)nc1n2[C@H](CO)COC1.[Li+].[OH-].

What is the InChIKey of lithium;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;methyl (4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;methyl (4R)-6-bromo-4-(phenylmethoxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydroxide?

The InChIKey is HTMPVYFEQRAZLE-XLCXLSNFSA-M. The full InChI is InChI=1S/C22H18ClF2N5O4.C20H19BrN2O4.C19H15BrClF2N3O4.C13H13BrN2O4.C12H11BrN2O4.C9H15BN2O2.C7H6ClF2NO.Li.H2O/c23-22(24,25)34-15-3-1-13(2-4-15)27-21(32)12-7-16(17-5-6-26-29-17)20-18(8-12)28-19-11-33-10-14(9-31)30(19)20;1-25-20(24)14-7-16(21)19-17(8-14)22-18-12-27-11-15(23(18)19)10-26-9-13-5-3-2-4-6-13;20-14-5-10(6-15-17(14)26-12(7-27)8-29-9-16(26)25-15)18(28)24-11-1-3-13(4-2-11)30-19(21,22)23;1-19-13(18)7-2-9(14)12-10(3-7)15-11-6-20-5-8(4-17)16(11)12;13-8-1-6(12(17)18)2-9-11(8)15-7(3-16)4-19-5-10(15)14-9;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;8-7(9,10)12-6-3-1-5(11)2-4-6;;/h1-8,14,31H,9-11H2,(H,26,29)(H,27,32);2-8,15H,9-12H2,1H3;1-6,12,27H,7-9H2,(H,24,28);2-3,8,17H,4-6H2,1H3;1-2,7,16H,3-5H2,(H,17,18);5-6H,1-4H3,(H,11,12);1-4H,11H2;;1H2/q;;;;;;;+1;/p-1/t14-;15-;12-;8-;7-;;;;/m11111..../s1.

What are the key properties of lithium;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;methyl (4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;methyl (4R)-6-bromo-4-(phenylmethoxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydroxide?

lithium;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;methyl (4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;methyl (4R)-6-bromo-4-(phenylmethoxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydroxide has a molecular weight of 2503.72 g/mol, XLogP of 15.25, 23 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(4R)-6-bromo-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;(4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylic acid;4-[chloro(difluoro)methoxy]aniline;(4R)-N-[4-[chloro(difluoro)methoxy]phenyl]-4-(hydroxymethyl)-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxamide;methyl (4R)-6-bromo-4-(hydroxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;methyl (4R)-6-bromo-4-(phenylmethoxymethyl)-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazole-8-carboxylate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydroxide is sourced from PubChem (CID 158583174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).