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

C24H27FN4O2 — CID 86727508

IUPAC(1R)-9-[(1R)-1-(1,3-dimethylazetidin-3-yl)ethyl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESC[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4F)c([C@@H](C)C4(C)CN(C)C4)cc3N21
InChIInChI=1S/C24H27FN4O2/c1-14(24(3)12-28(4)13-24)17-9-20-21(10-18(17)16-7-5-6-8-19(16)25)31-11-22-26-27-23(30)15(2)29(20)22/h5-10,14-15H,11-13H2,1-4H3,(H,27,30)/t14-,15-/m1/s1
InChIKeyYKHPJEXISWUGDV-HUUCEWRRSA-N
MW422.50 g/mol
LogP3.58
Rot. Bonds3

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

(1R)-9-[(1R)-1-(1,3-dimethylazetidin-3-yl)ethyl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 86727508) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is (1R)-9-[(1R)-1-(1,3-dimethylazetidin-3-yl)ethyl]-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-[(1R)-1-(1,3-dimethylazetidin-3-yl)ethyl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID86727508
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name(1R)-9-[(1R)-1-(1,3-dimethylazetidin-3-yl)ethyl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESC[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4F)c([C@@H](C)C4(C)CN(C)C4)cc3N21
InChIInChI=1S/C24H27FN4O2/c1-14(24(3)12-28(4)13-24)17-9-20-21(10-18(17)16-7-5-6-8-19(16)25)31-11-22-26-27-23(30)15(2)29(20)22/h5-10,14-15H,11-13H2,1-4H3,(H,27,30)/t14-,15-/m1/s1
InChIKeyYKHPJEXISWUGDV-HUUCEWRRSA-N
XLogP3.58
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R)-9-[(1R)-1-(1,3-dimethylazetidin-3-yl)ethyl]-8-(2-fluorophenyl)-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 (1R)-9-[(1R)-1-(1,3-dimethylazetidin-3-yl)ethyl]-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-[(1R)-1-(1,3-dimethylazetidin-3-yl)ethyl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 86727508) is (1R)-9-[(1R)-1-(1,3-dimethylazetidin-3-yl)ethyl]-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-[(1R)-1-(1,3-dimethylazetidin-3-yl)ethyl]-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-[(1R)-1-(1,3-dimethylazetidin-3-yl)ethyl]-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]1C(=O)NN=C2COc3cc(-c4ccccc4F)c([C@@H](C)C4(C)CN(C)C4)cc3N21.
What is the InChIKey of (1R)-9-[(1R)-1-(1,3-dimethylazetidin-3-yl)ethyl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is YKHPJEXISWUGDV-HUUCEWRRSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-14(24(3)12-28(4)13-24)17-9-20-21(10-18(17)16-7-5-6-8-19(16)25)31-11-22-26-27-23(30)15(2)29(20)22/h5-10,14-15H,11-13H2,1-4H3,(H,27,30)/t14-,15-/m1/s1.
What are the key properties of (1R)-9-[(1R)-1-(1,3-dimethylazetidin-3-yl)ethyl]-8-(2-fluorophenyl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
(1R)-9-[(1R)-1-(1,3-dimethylazetidin-3-yl)ethyl]-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 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-9-[(1R)-1-(1,3-dimethylazetidin-3-yl)ethyl]-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 86727508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).