(1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

C16H20N4O2 — CID 159069439

IUPAC(1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCc1cc2c(cc1CC1CNC1)N1C(=NNC(=O)[C@H]1C)CO2
InChIInChI=1S/C16H20N4O2/c1-9-3-14-13(5-12(9)4-11-6-17-7-11)20-10(2)16(21)19-18-15(20)8-22-14/h3,5,10-11,17H,4,6-8H2,1-2H3,(H,19,21)/t10-/m1/s1
InChIKeyKZUVADRQAYTDRP-SNVBAGLBSA-N
MW300.36 g/mol
LogP0.79
Rot. Bonds2

About (1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

(1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 159069439) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name(1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID159069439
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name(1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCc1cc2c(cc1CC1CNC1)N1C(=NNC(=O)[C@H]1C)CO2
InChIInChI=1S/C16H20N4O2/c1-9-3-14-13(5-12(9)4-11-6-17-7-11)20-10(2)16(21)19-18-15(20)8-22-14/h3,5,10-11,17H,4,6-8H2,1-2H3,(H,19,21)/t10-/m1/s1
InChIKeyKZUVADRQAYTDRP-SNVBAGLBSA-N
XLogP0.79
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of (1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 159069439) is (1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.
What is the SMILES notation for (1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for (1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is Cc1cc2c(cc1CC1CNC1)N1C(=NNC(=O)[C@H]1C)CO2.
What is the InChIKey of (1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is KZUVADRQAYTDRP-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-9-3-14-13(5-12(9)4-11-6-17-7-11)20-10(2)16(21)19-18-15(20)8-22-14/h3,5,10-11,17H,4,6-8H2,1-2H3,(H,19,21)/t10-/m1/s1.
What are the key properties of (1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
(1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 300.36 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 159069439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).