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

C24H27FN4O2 — CID 90295954

IUPAC(1R)-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESC[C@@H]1CC[C@@H](C)N(c2cc3c(cc2-c2ccccc2F)OCC2=NNC(=O)[C@@H](C)N23)C1
InChIInChI=1S/C24H27FN4O2/c1-14-8-9-15(2)28(12-14)20-11-21-22(10-18(20)17-6-4-5-7-19(17)25)31-13-23-26-27-24(30)16(3)29(21)23/h4-7,10-11,14-16H,8-9,12-13H2,1-3H3,(H,27,30)/t14-,15-,16-/m1/s1
InChIKeyJHFLMMHJAZHTTP-BZUAXINKSA-N
MW422.50 g/mol
LogP4.15
Rot. Bonds2

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

(1R)-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 90295954) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is (1R)-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name(1R)-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID90295954
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name(1R)-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESC[C@@H]1CC[C@@H](C)N(c2cc3c(cc2-c2ccccc2F)OCC2=NNC(=O)[C@@H](C)N23)C1
InChIInChI=1S/C24H27FN4O2/c1-14-8-9-15(2)28(12-14)20-11-21-22(10-18(20)17-6-4-5-7-19(17)25)31-13-23-26-27-24(30)16(3)29(21)23/h4-7,10-11,14-16H,8-9,12-13H2,1-3H3,(H,27,30)/t14-,15-,16-/m1/s1
InChIKeyJHFLMMHJAZHTTP-BZUAXINKSA-N
XLogP4.15
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (1R)-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of (1R)-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 90295954) is (1R)-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-8-(2-fluorophenyl)-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-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for (1R)-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is C[C@@H]1CC[C@@H](C)N(c2cc3c(cc2-c2ccccc2F)OCC2=NNC(=O)[C@@H](C)N23)C1.
What is the InChIKey of (1R)-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is JHFLMMHJAZHTTP-BZUAXINKSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-14-8-9-15(2)28(12-14)20-11-21-22(10-18(20)17-6-4-5-7-19(17)25)31-13-23-26-27-24(30)16(3)29(21)23/h4-7,10-11,14-16H,8-9,12-13H2,1-3H3,(H,27,30)/t14-,15-,16-/m1/s1.
What are the key properties of (1R)-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
(1R)-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 422.50 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-9-[(2R,5R)-2,5-dimethylpiperidin-1-yl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 90295954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).