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

C25H29FN4O3 — CID 90220858

IUPAC9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCOc1ccc(-c2cc3c(cc2[C@@H]2CCN(C)C[C@@H]2C)N2C(=NNC(=O)C2C)CO3)c(F)c1
InChIInChI=1S/C25H29FN4O3/c1-14-12-29(3)8-7-17(14)19-10-22-23(33-13-24-27-28-25(31)15(2)30(22)24)11-20(19)18-6-5-16(32-4)9-21(18)26/h5-6,9-11,14-15,17H,7-8,12-13H2,1-4H3,(H,28,31)/t14-,15?,17+/m0/s1
InChIKeyBYDKAYRDAFQMFD-XJIUDMAQSA-N
MW452.53 g/mol
LogP3.59
Rot. Bonds3

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

9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 90220858) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID90220858
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCOc1ccc(-c2cc3c(cc2[C@@H]2CCN(C)C[C@@H]2C)N2C(=NNC(=O)C2C)CO3)c(F)c1
InChIInChI=1S/C25H29FN4O3/c1-14-12-29(3)8-7-17(14)19-10-22-23(33-13-24-27-28-25(31)15(2)30(22)24)11-20(19)18-6-5-16(32-4)9-21(18)26/h5-6,9-11,14-15,17H,7-8,12-13H2,1-4H3,(H,28,31)/t14-,15?,17+/m0/s1
InChIKeyBYDKAYRDAFQMFD-XJIUDMAQSA-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

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Frequently Asked Questions

What is the IUPAC name of 9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of 9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 90220858) is 9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-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-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for 9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is COc1ccc(-c2cc3c(cc2[C@@H]2CCN(C)C[C@@H]2C)N2C(=NNC(=O)C2C)CO3)c(F)c1.
What is the InChIKey of 9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is BYDKAYRDAFQMFD-XJIUDMAQSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-14-12-29(3)8-7-17(14)19-10-22-23(33-13-24-27-28-25(31)15(2)30(22)24)11-20(19)18-6-5-16(32-4)9-21(18)26/h5-6,9-11,14-15,17H,7-8,12-13H2,1-4H3,(H,28,31)/t14-,15?,17+/m0/s1.
What are the key properties of 9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
9-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-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-[(3R,4R)-1,3-dimethylpiperidin-4-yl]-8-(2-fluoro-4-methoxyphenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 90220858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).