(1R)-8-bromo-9-[(1,3-dimethylazetidin-3-yl)methyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1R)-9-[(1,3-dimethylazetidin-3-yl)methyl]-8-[(E)-2-ethoxyethenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

C38H49BrN8O5 — CID 158060563

IUPAC(1R)-8-bromo-9-[(1,3-dimethylazetidin-3-yl)methyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1R)-9-[(1,3-dimethylazetidin-3-yl)methyl]-8-[(E)-2-ethoxyethenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCCO/C=C/c1cc2c(cc1CC1(C)CN(C)C1)N1C(=NNC(=O)[C@H]1C)CO2.C[C@@H]1C(=O)NN=C2COc3cc(Br)c(CC4(C)CN(C)C4)cc3N21
InChIInChI=1S/C21H28N4O3.C17H21BrN4O2/c1-5-27-7-6-15-9-18-17(8-16(15)10-21(3)12-24(4)13-21)25-14(2)20(26)23-22-19(25)11-28-18;1-10-16(23)20-19-15-7-24-14-5-12(18)11(4-13(14)22(10)15)6-17(2)8-21(3)9-17/h6-9,14H,5,10-13H2,1-4H3,(H,23,26);4-5,10H,6-9H2,1-3H3,(H,20,23)/b7-6+;/t14-;10-/m11/s1
InChIKeyFKOZRRMCTZQWDH-UOMGXTQMSA-N
MW777.76 g/mol
LogP4.19
Rot. Bonds7

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

(1R)-8-bromo-9-[(1,3-dimethylazetidin-3-yl)methyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1R)-9-[(1,3-dimethylazetidin-3-yl)methyl]-8-[(E)-2-ethoxyethenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 158060563) has the molecular formula C38H49BrN8O5 and a molecular weight of 777.76 g/mol. Its IUPAC name is (1R)-8-bromo-9-[(1,3-dimethylazetidin-3-yl)methyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1R)-9-[(1,3-dimethylazetidin-3-yl)methyl]-8-[(E)-2-ethoxyethenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name(1R)-8-bromo-9-[(1,3-dimethylazetidin-3-yl)methyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1R)-9-[(1,3-dimethylazetidin-3-yl)methyl]-8-[(E)-2-ethoxyethenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID158060563
Molecular FormulaC38H49BrN8O5
Molecular Weight777.76 g/mol
Exact Mass776.30
IUPAC Name(1R)-8-bromo-9-[(1,3-dimethylazetidin-3-yl)methyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1R)-9-[(1,3-dimethylazetidin-3-yl)methyl]-8-[(E)-2-ethoxyethenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCCO/C=C/c1cc2c(cc1CC1(C)CN(C)C1)N1C(=NNC(=O)[C@H]1C)CO2.C[C@@H]1C(=O)NN=C2COc3cc(Br)c(CC4(C)CN(C)C4)cc3N21
InChIInChI=1S/C21H28N4O3.C17H21BrN4O2/c1-5-27-7-6-15-9-18-17(8-16(15)10-21(3)12-24(4)13-21)25-14(2)20(26)23-22-19(25)11-28-18;1-10-16(23)20-19-15-7-24-14-5-12(18)11(4-13(14)22(10)15)6-17(2)8-21(3)9-17/h6-9,14H,5,10-13H2,1-4H3,(H,23,26);4-5,10H,6-9H2,1-3H3,(H,20,23)/b7-6+;/t14-;10-/m11/s1
InChIKeyFKOZRRMCTZQWDH-UOMGXTQMSA-N
XLogP4.19
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.76
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (1R)-8-bromo-9-[(1,3-dimethylazetidin-3-yl)methyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1R)-9-[(1,3-dimethylazetidin-3-yl)methyl]-8-[(E)-2-ethoxyethenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-8-bromo-9-[(1,3-dimethylazetidin-3-yl)methyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1R)-9-[(1,3-dimethylazetidin-3-yl)methyl]-8-[(E)-2-ethoxyethenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of (1R)-8-bromo-9-[(1,3-dimethylazetidin-3-yl)methyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1R)-9-[(1,3-dimethylazetidin-3-yl)methyl]-8-[(E)-2-ethoxyethenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 158060563) is (1R)-8-bromo-9-[(1,3-dimethylazetidin-3-yl)methyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1R)-9-[(1,3-dimethylazetidin-3-yl)methyl]-8-[(E)-2-ethoxyethenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.
What is the SMILES notation for (1R)-8-bromo-9-[(1,3-dimethylazetidin-3-yl)methyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1R)-9-[(1,3-dimethylazetidin-3-yl)methyl]-8-[(E)-2-ethoxyethenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for (1R)-8-bromo-9-[(1,3-dimethylazetidin-3-yl)methyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1R)-9-[(1,3-dimethylazetidin-3-yl)methyl]-8-[(E)-2-ethoxyethenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is CCO/C=C/c1cc2c(cc1CC1(C)CN(C)C1)N1C(=NNC(=O)[C@H]1C)CO2.C[C@@H]1C(=O)NN=C2COc3cc(Br)c(CC4(C)CN(C)C4)cc3N21.
What is the InChIKey of (1R)-8-bromo-9-[(1,3-dimethylazetidin-3-yl)methyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1R)-9-[(1,3-dimethylazetidin-3-yl)methyl]-8-[(E)-2-ethoxyethenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is FKOZRRMCTZQWDH-UOMGXTQMSA-N. The full InChI is InChI=1S/C21H28N4O3.C17H21BrN4O2/c1-5-27-7-6-15-9-18-17(8-16(15)10-21(3)12-24(4)13-21)25-14(2)20(26)23-22-19(25)11-28-18;1-10-16(23)20-19-15-7-24-14-5-12(18)11(4-13(14)22(10)15)6-17(2)8-21(3)9-17/h6-9,14H,5,10-13H2,1-4H3,(H,23,26);4-5,10H,6-9H2,1-3H3,(H,20,23)/b7-6+;/t14-;10-/m11/s1.
What are the key properties of (1R)-8-bromo-9-[(1,3-dimethylazetidin-3-yl)methyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1R)-9-[(1,3-dimethylazetidin-3-yl)methyl]-8-[(E)-2-ethoxyethenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
(1R)-8-bromo-9-[(1,3-dimethylazetidin-3-yl)methyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1R)-9-[(1,3-dimethylazetidin-3-yl)methyl]-8-[(E)-2-ethoxyethenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 777.76 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-8-bromo-9-[(1,3-dimethylazetidin-3-yl)methyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1R)-9-[(1,3-dimethylazetidin-3-yl)methyl]-8-[(E)-2-ethoxyethenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 158060563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).