9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;propan-2-one

C25H33N5O3 — CID 144642520

IUPAC9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;propan-2-one
SMILESCC.CC(C)=O.CC1C(=O)NN=C2COc3cc(-c4ccccc4)c(NC4CNC4)cc3N21
InChIInChI=1S/C20H21N5O2.C3H6O.C2H6/c1-12-20(26)24-23-19-11-27-18-7-15(13-5-3-2-4-6-13)16(8-17(18)25(12)19)22-14-9-21-10-14;1-3(2)4;1-2/h2-8,12,14,21-22H,9-11H2,1H3,(H,24,26);1-2H3;1-2H3
InChIKeyLAVSGJSWYQPEFF-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.39
Rot. Bonds3

About 9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;propan-2-one

9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;propan-2-one (PubChem CID 144642520) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;propan-2-one.

Molecular Properties

Compound Name9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;propan-2-one
PubChem CID144642520
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;propan-2-one
SMILESCC.CC(C)=O.CC1C(=O)NN=C2COc3cc(-c4ccccc4)c(NC4CNC4)cc3N21
InChIInChI=1S/C20H21N5O2.C3H6O.C2H6/c1-12-20(26)24-23-19-11-27-18-7-15(13-5-3-2-4-6-13)16(8-17(18)25(12)19)22-14-9-21-10-14;1-3(2)4;1-2/h2-8,12,14,21-22H,9-11H2,1H3,(H,24,26);1-2H3;1-2H3
InChIKeyLAVSGJSWYQPEFF-UHFFFAOYSA-N
XLogP3.39
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.39
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 9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;propan-2-one?
The IUPAC name of 9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;propan-2-one (CID 144642520) is 9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;propan-2-one.
What is the SMILES notation for 9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;propan-2-one?
The canonical SMILES for 9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;propan-2-one is CC.CC(C)=O.CC1C(=O)NN=C2COc3cc(-c4ccccc4)c(NC4CNC4)cc3N21.
What is the InChIKey of 9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;propan-2-one?
The InChIKey is LAVSGJSWYQPEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2.C3H6O.C2H6/c1-12-20(26)24-23-19-11-27-18-7-15(13-5-3-2-4-6-13)16(8-17(18)25(12)19)22-14-9-21-10-14;1-3(2)4;1-2/h2-8,12,14,21-22H,9-11H2,1H3,(H,24,26);1-2H3;1-2H3.
What are the key properties of 9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;propan-2-one?
9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;propan-2-one has a molecular weight of 451.57 g/mol, XLogP of 3.39, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;ethane;propan-2-one is sourced from PubChem (CID 144642520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).