(1R)-1,8-dimethyl-9-[methyl-(3-methylazetidin-3-yl)amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

C17H23N5O2 — CID 90295911

IUPAC(1R)-1,8-dimethyl-9-[methyl-(3-methylazetidin-3-yl)amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCc1cc2c(cc1N(C)C1(C)CNC1)N1C(=NNC(=O)[C@H]1C)CO2
InChIInChI=1S/C17H23N5O2/c1-10-5-14-13(6-12(10)21(4)17(3)8-18-9-17)22-11(2)16(23)20-19-15(22)7-24-14/h5-6,11,18H,7-9H2,1-4H3,(H,20,23)/t11-/m1/s1
InChIKeyRDLOOWZVQOKUMU-LLVKDONJSA-N
MW329.40 g/mol
LogP0.82
Rot. Bonds2

About (1R)-1,8-dimethyl-9-[methyl-(3-methylazetidin-3-yl)amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

(1R)-1,8-dimethyl-9-[methyl-(3-methylazetidin-3-yl)amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 90295911) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is (1R)-1,8-dimethyl-9-[methyl-(3-methylazetidin-3-yl)amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name(1R)-1,8-dimethyl-9-[methyl-(3-methylazetidin-3-yl)amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID90295911
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name(1R)-1,8-dimethyl-9-[methyl-(3-methylazetidin-3-yl)amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCc1cc2c(cc1N(C)C1(C)CNC1)N1C(=NNC(=O)[C@H]1C)CO2
InChIInChI=1S/C17H23N5O2/c1-10-5-14-13(6-12(10)21(4)17(3)8-18-9-17)22-11(2)16(23)20-19-15(22)7-24-14/h5-6,11,18H,7-9H2,1-4H3,(H,20,23)/t11-/m1/s1
InChIKeyRDLOOWZVQOKUMU-LLVKDONJSA-N
XLogP0.82
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1,8-dimethyl-9-[methyl-(3-methylazetidin-3-yl)amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of (1R)-1,8-dimethyl-9-[methyl-(3-methylazetidin-3-yl)amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 90295911) is (1R)-1,8-dimethyl-9-[methyl-(3-methylazetidin-3-yl)amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.
What is the SMILES notation for (1R)-1,8-dimethyl-9-[methyl-(3-methylazetidin-3-yl)amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for (1R)-1,8-dimethyl-9-[methyl-(3-methylazetidin-3-yl)amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is Cc1cc2c(cc1N(C)C1(C)CNC1)N1C(=NNC(=O)[C@H]1C)CO2.
What is the InChIKey of (1R)-1,8-dimethyl-9-[methyl-(3-methylazetidin-3-yl)amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is RDLOOWZVQOKUMU-LLVKDONJSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-10-5-14-13(6-12(10)21(4)17(3)8-18-9-17)22-11(2)16(23)20-19-15(22)7-24-14/h5-6,11,18H,7-9H2,1-4H3,(H,20,23)/t11-/m1/s1.
What are the key properties of (1R)-1,8-dimethyl-9-[methyl-(3-methylazetidin-3-yl)amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
(1R)-1,8-dimethyl-9-[methyl-(3-methylazetidin-3-yl)amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 329.40 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1,8-dimethyl-9-[methyl-(3-methylazetidin-3-yl)amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 90295911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).