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

C23H27N5O3 — CID 90284088

IUPAC8-[2-(hydroxymethyl)phenyl]-1-methyl-9-[methyl-(3-methylazetidin-3-yl)amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCC1C(=O)NN=C2COc3cc(-c4ccccc4CO)c(N(C)C4(C)CNC4)cc3N21
InChIInChI=1S/C23H27N5O3/c1-14-22(30)26-25-21-11-31-20-8-17(16-7-5-4-6-15(16)10-29)18(9-19(20)28(14)21)27(3)23(2)12-24-13-23/h4-9,14,24,29H,10-13H2,1-3H3,(H,26,30)
InChIKeyFSIHGPIDZALGII-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.67
Rot. Bonds4

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

8-[2-(hydroxymethyl)phenyl]-1-methyl-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 90284088) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 8-[2-(hydroxymethyl)phenyl]-1-methyl-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 Name8-[2-(hydroxymethyl)phenyl]-1-methyl-9-[methyl-(3-methylazetidin-3-yl)amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID90284088
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name8-[2-(hydroxymethyl)phenyl]-1-methyl-9-[methyl-(3-methylazetidin-3-yl)amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCC1C(=O)NN=C2COc3cc(-c4ccccc4CO)c(N(C)C4(C)CNC4)cc3N21
InChIInChI=1S/C23H27N5O3/c1-14-22(30)26-25-21-11-31-20-8-17(16-7-5-4-6-15(16)10-29)18(9-19(20)28(14)21)27(3)23(2)12-24-13-23/h4-9,14,24,29H,10-13H2,1-3H3,(H,26,30)
InChIKeyFSIHGPIDZALGII-UHFFFAOYSA-N
XLogP1.67
TPSA89.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 8-[2-(hydroxymethyl)phenyl]-1-methyl-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 8-[2-(hydroxymethyl)phenyl]-1-methyl-9-[methyl-(3-methylazetidin-3-yl)amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 90284088) is 8-[2-(hydroxymethyl)phenyl]-1-methyl-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 8-[2-(hydroxymethyl)phenyl]-1-methyl-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 8-[2-(hydroxymethyl)phenyl]-1-methyl-9-[methyl-(3-methylazetidin-3-yl)amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is CC1C(=O)NN=C2COc3cc(-c4ccccc4CO)c(N(C)C4(C)CNC4)cc3N21.
What is the InChIKey of 8-[2-(hydroxymethyl)phenyl]-1-methyl-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 FSIHGPIDZALGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-14-22(30)26-25-21-11-31-20-8-17(16-7-5-4-6-15(16)10-29)18(9-19(20)28(14)21)27(3)23(2)12-24-13-23/h4-9,14,24,29H,10-13H2,1-3H3,(H,26,30).
What are the key properties of 8-[2-(hydroxymethyl)phenyl]-1-methyl-9-[methyl-(3-methylazetidin-3-yl)amino]-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
8-[2-(hydroxymethyl)phenyl]-1-methyl-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 421.50 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(hydroxymethyl)phenyl]-1-methyl-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 90284088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).