8-bromo-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

C48H75BrN8O6Si2 — CID 160754526

IUPAC8-bromo-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCC1C(=O)N(COCC[Si](C)(C)C)N=C2COc3cc(Br)c(N4C[C@H](C)CC[C@H]4C)cc3N21.CC1C(=O)N(COCC[Si](C)(C)C)N=C2COc3ccc(N4C[C@H](C)CC[C@H]4C)cc3N21
InChIInChI=1S/C24H37BrN4O3Si.C24H38N4O3Si/c1-16-7-8-17(2)27(13-16)20-12-21-22(11-19(20)25)32-14-23-26-28(24(30)18(3)29(21)23)15-31-9-10-33(4,5)6;1-17-7-8-18(2)26(14-17)20-9-10-22-21(13-20)28-19(3)24(29)27(25-23(28)15-31-22)16-30-11-12-32(4,5)6/h11-12,16-18H,7-10,13-15H2,1-6H3;9-10,13,17-19H,7-8,11-12,14-16H2,1-6H3/t16-,17-,18?;17-,18-,19?/m11/s1
InChIKeyRXGJFTGPQQKHIS-MKXDCQDFSA-N
MW996.25 g/mol
LogP9.50
Rot. Bonds12

About 8-bromo-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

8-bromo-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 160754526) has the molecular formula C48H75BrN8O6Si2 and a molecular weight of 996.25 g/mol. Its IUPAC name is 8-bromo-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name8-bromo-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID160754526
Molecular FormulaC48H75BrN8O6Si2
Molecular Weight996.25 g/mol
Exact Mass994.45
IUPAC Name8-bromo-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCC1C(=O)N(COCC[Si](C)(C)C)N=C2COc3cc(Br)c(N4C[C@H](C)CC[C@H]4C)cc3N21.CC1C(=O)N(COCC[Si](C)(C)C)N=C2COc3ccc(N4C[C@H](C)CC[C@H]4C)cc3N21
InChIInChI=1S/C24H37BrN4O3Si.C24H38N4O3Si/c1-16-7-8-17(2)27(13-16)20-12-21-22(11-19(20)25)32-14-23-26-28(24(30)18(3)29(21)23)15-31-9-10-33(4,5)6;1-17-7-8-18(2)26(14-17)20-9-10-22-21(13-20)28-19(3)24(29)27(25-23(28)15-31-22)16-30-11-12-32(4,5)6/h11-12,16-18H,7-10,13-15H2,1-6H3;9-10,13,17-19H,7-8,11-12,14-16H2,1-6H3/t16-,17-,18?;17-,18-,19?/m11/s1
InChIKeyRXGJFTGPQQKHIS-MKXDCQDFSA-N
XLogP9.50
TPSA115.22 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.25
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of 8-bromo-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 160754526) is 8-bromo-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.
What is the SMILES notation for 8-bromo-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for 8-bromo-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is CC1C(=O)N(COCC[Si](C)(C)C)N=C2COc3cc(Br)c(N4C[C@H](C)CC[C@H]4C)cc3N21.CC1C(=O)N(COCC[Si](C)(C)C)N=C2COc3ccc(N4C[C@H](C)CC[C@H]4C)cc3N21.
What is the InChIKey of 8-bromo-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is RXGJFTGPQQKHIS-MKXDCQDFSA-N. The full InChI is InChI=1S/C24H37BrN4O3Si.C24H38N4O3Si/c1-16-7-8-17(2)27(13-16)20-12-21-22(11-19(20)25)32-14-23-26-28(24(30)18(3)29(21)23)15-31-9-10-33(4,5)6;1-17-7-8-18(2)26(14-17)20-9-10-22-21(13-20)28-19(3)24(29)27(25-23(28)15-31-22)16-30-11-12-32(4,5)6/h11-12,16-18H,7-10,13-15H2,1-6H3;9-10,13,17-19H,7-8,11-12,14-16H2,1-6H3/t16-,17-,18?;17-,18-,19?/m11/s1.
What are the key properties of 8-bromo-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
8-bromo-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 996.25 g/mol, XLogP of 9.50, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-1-methyl-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 160754526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).