1-methyl-8-phenyl-9-piperidin-4-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid

C24H25F3N4O4 — CID 86727469

IUPAC1-methyl-8-phenyl-9-piperidin-4-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid
SMILESCC1C(=O)NN=C2COc3cc(-c4ccccc4)c(C4CCNCC4)cc3N21.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O2.C2HF3O2/c1-14-22(27)25-24-21-13-28-20-12-18(15-5-3-2-4-6-15)17(11-19(20)26(14)21)16-7-9-23-10-8-16;3-2(4,5)1(6)7/h2-6,11-12,14,16,23H,7-10,13H2,1H3,(H,25,27);(H,6,7)
InChIKeyKEKIMCSITNTHRE-UHFFFAOYSA-N
MW490.48 g/mol
LogP3.48
Rot. Bonds2

About 1-methyl-8-phenyl-9-piperidin-4-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid

1-methyl-8-phenyl-9-piperidin-4-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 86727469) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is 1-methyl-8-phenyl-9-piperidin-4-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-8-phenyl-9-piperidin-4-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid
PubChem CID86727469
Molecular FormulaC24H25F3N4O4
Molecular Weight490.48 g/mol
Exact Mass490.18
IUPAC Name1-methyl-8-phenyl-9-piperidin-4-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid
SMILESCC1C(=O)NN=C2COc3cc(-c4ccccc4)c(C4CCNCC4)cc3N21.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O2.C2HF3O2/c1-14-22(27)25-24-21-13-28-20-12-18(15-5-3-2-4-6-15)17(11-19(20)26(14)21)16-7-9-23-10-8-16;3-2(4,5)1(6)7/h2-6,11-12,14,16,23H,7-10,13H2,1H3,(H,25,27);(H,6,7)
InChIKeyKEKIMCSITNTHRE-UHFFFAOYSA-N
XLogP3.48
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-phenyl-9-piperidin-4-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-8-phenyl-9-piperidin-4-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid (CID 86727469) is 1-methyl-8-phenyl-9-piperidin-4-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-8-phenyl-9-piperidin-4-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-8-phenyl-9-piperidin-4-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid is CC1C(=O)NN=C2COc3cc(-c4ccccc4)c(C4CCNCC4)cc3N21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-8-phenyl-9-piperidin-4-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is KEKIMCSITNTHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.C2HF3O2/c1-14-22(27)25-24-21-13-28-20-12-18(15-5-3-2-4-6-15)17(11-19(20)26(14)21)16-7-9-23-10-8-16;3-2(4,5)1(6)7/h2-6,11-12,14,16,23H,7-10,13H2,1H3,(H,25,27);(H,6,7).
What are the key properties of 1-methyl-8-phenyl-9-piperidin-4-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid?
1-methyl-8-phenyl-9-piperidin-4-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 490.48 g/mol, XLogP of 3.48, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-phenyl-9-piperidin-4-yl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86727469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).