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

C36H48N8O8 — CID 159069438

IUPACacetic acid;(1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCC(=O)O.CC(=O)O.Cc1cc2c(cc1CC1CNC1)N1C(=NNC(=O)[C@@H]1C)CO2.Cc1cc2c(cc1CC1CNC1)N1C(=NNC(=O)[C@H]1C)CO2
InChIInChI=1S/2C16H20N4O2.2C2H4O2/c2*1-9-3-14-13(5-12(9)4-11-6-17-7-11)20-10(2)16(21)19-18-15(20)8-22-14;2*1-2(3)4/h2*3,5,10-11,17H,4,6-8H2,1-2H3,(H,19,21);2*1H3,(H,3,4)/t2*10-;;/m10../s1
InChIKeyIPSNNAWXDKHHRQ-URVPKTFKSA-N
MW720.83 g/mol
LogP1.76
Rot. Bonds4

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

acetic acid;(1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-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 159069438) has the molecular formula C36H48N8O8 and a molecular weight of 720.83 g/mol. Its IUPAC name is acetic acid;(1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-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 Nameacetic acid;(1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID159069438
Molecular FormulaC36H48N8O8
Molecular Weight720.83 g/mol
Exact Mass720.36
IUPAC Nameacetic acid;(1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCC(=O)O.CC(=O)O.Cc1cc2c(cc1CC1CNC1)N1C(=NNC(=O)[C@@H]1C)CO2.Cc1cc2c(cc1CC1CNC1)N1C(=NNC(=O)[C@H]1C)CO2
InChIInChI=1S/2C16H20N4O2.2C2H4O2/c2*1-9-3-14-13(5-12(9)4-11-6-17-7-11)20-10(2)16(21)19-18-15(20)8-22-14;2*1-2(3)4/h2*3,5,10-11,17H,4,6-8H2,1-2H3,(H,19,21);2*1H3,(H,3,4)/t2*10-;;/m10../s1
InChIKeyIPSNNAWXDKHHRQ-URVPKTFKSA-N
XLogP1.76
TPSA206.52 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.83
LogP ≤ 51.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze acetic acid;(1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-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 acetic acid;(1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-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 acetic acid;(1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 159069438) is acetic acid;(1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-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 acetic acid;(1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-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 acetic acid;(1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is CC(=O)O.CC(=O)O.Cc1cc2c(cc1CC1CNC1)N1C(=NNC(=O)[C@@H]1C)CO2.Cc1cc2c(cc1CC1CNC1)N1C(=NNC(=O)[C@H]1C)CO2.
What is the InChIKey of acetic acid;(1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-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 IPSNNAWXDKHHRQ-URVPKTFKSA-N. The full InChI is InChI=1S/2C16H20N4O2.2C2H4O2/c2*1-9-3-14-13(5-12(9)4-11-6-17-7-11)20-10(2)16(21)19-18-15(20)8-22-14;2*1-2(3)4/h2*3,5,10-11,17H,4,6-8H2,1-2H3,(H,19,21);2*1H3,(H,3,4)/t2*10-;;/m10../s1.
What are the key properties of acetic acid;(1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
acetic acid;(1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-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 720.83 g/mol, XLogP of 1.76, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1R)-9-(azetidin-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-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 159069438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).