(1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-8-[2-(methoxymethyl)phenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

C25H31N5O3 — CID 90230667

IUPAC(1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-8-[2-(methoxymethyl)phenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCOCc1ccccc1-c1cc2c(cc1N(C)C1(C)CN(C)C1)N1C(=NNC(=O)[C@H]1C)CO2
InChIInChI=1S/C25H31N5O3/c1-16-24(31)27-26-23-13-33-22-10-19(18-9-7-6-8-17(18)12-32-5)20(11-21(22)30(16)23)29(4)25(2)14-28(3)15-25/h6-11,16H,12-15H2,1-5H3,(H,27,31)/t16-/m1/s1
InChIKeyGGYDKNCTAXHBMZ-MRXNPFEDSA-N
MW449.56 g/mol
LogP2.67
Rot. Bonds5

About (1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-8-[2-(methoxymethyl)phenyl]-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)-methylamino]-8-[2-(methoxymethyl)phenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 90230667) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is (1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-8-[2-(methoxymethyl)phenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name(1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-8-[2-(methoxymethyl)phenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID90230667
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name(1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-8-[2-(methoxymethyl)phenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCOCc1ccccc1-c1cc2c(cc1N(C)C1(C)CN(C)C1)N1C(=NNC(=O)[C@H]1C)CO2
InChIInChI=1S/C25H31N5O3/c1-16-24(31)27-26-23-13-33-22-10-19(18-9-7-6-8-17(18)12-32-5)20(11-21(22)30(16)23)29(4)25(2)14-28(3)15-25/h6-11,16H,12-15H2,1-5H3,(H,27,31)/t16-/m1/s1
InChIKeyGGYDKNCTAXHBMZ-MRXNPFEDSA-N
XLogP2.67
TPSA69.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-8-[2-(methoxymethyl)phenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-8-[2-(methoxymethyl)phenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of (1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-8-[2-(methoxymethyl)phenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 90230667) is (1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-8-[2-(methoxymethyl)phenyl]-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)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-8-[2-(methoxymethyl)phenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for (1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-8-[2-(methoxymethyl)phenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is COCc1ccccc1-c1cc2c(cc1N(C)C1(C)CN(C)C1)N1C(=NNC(=O)[C@H]1C)CO2.
What is the InChIKey of (1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-8-[2-(methoxymethyl)phenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is GGYDKNCTAXHBMZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-16-24(31)27-26-23-13-33-22-10-19(18-9-7-6-8-17(18)12-32-5)20(11-21(22)30(16)23)29(4)25(2)14-28(3)15-25/h6-11,16H,12-15H2,1-5H3,(H,27,31)/t16-/m1/s1.
What are the key properties of (1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-8-[2-(methoxymethyl)phenyl]-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)-methylamino]-8-[2-(methoxymethyl)phenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 449.56 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-8-[2-(methoxymethyl)phenyl]-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 90230667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).