9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluoro-3-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

C25H29FN4O3 — CID 90221362

IUPAC9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluoro-3-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCOc1cccc(-c2cc3c(cc2C2CCN(C)CC2C)N2C(=NNC(=O)C2C)CO3)c1F
InChIInChI=1S/C25H29FN4O3/c1-14-12-29(3)9-8-16(14)18-10-20-22(33-13-23-27-28-25(31)15(2)30(20)23)11-19(18)17-6-5-7-21(32-4)24(17)26/h5-7,10-11,14-16H,8-9,12-13H2,1-4H3,(H,28,31)
InChIKeyIEHJOIWKZPUHQY-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.59
Rot. Bonds3

About 9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluoro-3-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluoro-3-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 90221362) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluoro-3-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluoro-3-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID90221362
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluoro-3-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCOc1cccc(-c2cc3c(cc2C2CCN(C)CC2C)N2C(=NNC(=O)C2C)CO3)c1F
InChIInChI=1S/C25H29FN4O3/c1-14-12-29(3)9-8-16(14)18-10-20-22(33-13-23-27-28-25(31)15(2)30(20)23)11-19(18)17-6-5-7-21(32-4)24(17)26/h5-7,10-11,14-16H,8-9,12-13H2,1-4H3,(H,28,31)
InChIKeyIEHJOIWKZPUHQY-UHFFFAOYSA-N
XLogP3.59
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluoro-3-methoxyphenyl)-1-methyl-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 9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluoro-3-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of 9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluoro-3-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 90221362) is 9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluoro-3-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.
What is the SMILES notation for 9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluoro-3-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for 9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluoro-3-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is COc1cccc(-c2cc3c(cc2C2CCN(C)CC2C)N2C(=NNC(=O)C2C)CO3)c1F.
What is the InChIKey of 9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluoro-3-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is IEHJOIWKZPUHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-14-12-29(3)9-8-16(14)18-10-20-22(33-13-23-27-28-25(31)15(2)30(20)23)11-19(18)17-6-5-7-21(32-4)24(17)26/h5-7,10-11,14-16H,8-9,12-13H2,1-4H3,(H,28,31).
What are the key properties of 9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluoro-3-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluoro-3-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 452.53 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-dimethylpiperidin-4-yl)-8-(2-fluoro-3-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 90221362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).