8-(4-fluorohexa-2,4-dien-3-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

C17H18FN3O2 — CID 123391435

IUPAC8-(4-fluorohexa-2,4-dien-3-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCC=C(F)C(=CC)c1ccc2c(c1)OCC1=NNC(=O)C(C)N12
InChIInChI=1S/C17H18FN3O2/c1-4-12(13(18)5-2)11-6-7-14-15(8-11)23-9-16-19-20-17(22)10(3)21(14)16/h4-8,10H,9H2,1-3H3,(H,20,22)
InChIKeyARSQFRSIVFXHJD-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.99
Rot. Bonds2

About 8-(4-fluorohexa-2,4-dien-3-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

8-(4-fluorohexa-2,4-dien-3-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 123391435) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is 8-(4-fluorohexa-2,4-dien-3-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

Compound Name8-(4-fluorohexa-2,4-dien-3-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
PubChem CID123391435
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name8-(4-fluorohexa-2,4-dien-3-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
SMILESCC=C(F)C(=CC)c1ccc2c(c1)OCC1=NNC(=O)C(C)N12
InChIInChI=1S/C17H18FN3O2/c1-4-12(13(18)5-2)11-6-7-14-15(8-11)23-9-16-19-20-17(22)10(3)21(14)16/h4-8,10H,9H2,1-3H3,(H,20,22)
InChIKeyARSQFRSIVFXHJD-UHFFFAOYSA-N
XLogP2.99
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1,2,4)Triazino(3,4-c)(1,4)benzoxazin-2(1H)-one, 3,5-dihydro-
CID 3071991
(1R)-1-methyl-9-[(3-methylazetidin-3-yl)amino]-8-(trifluoromethyl)-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 76285722
(1r)-9-[(1,3-Dimethylazetidin-3-Yl)(Methyl)amino]-1-Methyl-8-Phenyl-3,5-Dihydro[1,2,4]triazino[3,4-C][1,4]benzoxazin-2(1h)-One
CID 76286478
(1r)-9-(Azetidin-3-Ylamino)-1,8-Dimethyl-3,5-Dihydro[1,2,4]triazino[3,4-C][1,4]benzoxazin-2(1h)-One
CID 76287526
(1r)-9-[(3s,4s)-1,3-Dimethylpiperidin-4-Yl]-8-(2-Fluorophenyl)-1-Methyl-3,5-Dihydro[1,2,4]triazino[3,4-C][1,4]benzoxazin-2(1h)-One
CID 86727584
CID 76285721
CID 76285721
CID 76285723
CID 76285723
9-[(1,3-dimethylazetidin-3-yl)amino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 76285725
(1R)-9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 76286479
CID 76287389
CID 76287389
(1S)-9-(azetidin-3-ylamino)-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
CID 86727297
CID 86727308
CID 86727308

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorohexa-2,4-dien-3-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The IUPAC name of 8-(4-fluorohexa-2,4-dien-3-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 123391435) is 8-(4-fluorohexa-2,4-dien-3-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.
What is the SMILES notation for 8-(4-fluorohexa-2,4-dien-3-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The canonical SMILES for 8-(4-fluorohexa-2,4-dien-3-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is CC=C(F)C(=CC)c1ccc2c(c1)OCC1=NNC(=O)C(C)N12.
What is the InChIKey of 8-(4-fluorohexa-2,4-dien-3-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
The InChIKey is ARSQFRSIVFXHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2/c1-4-12(13(18)5-2)11-6-7-14-15(8-11)23-9-16-19-20-17(22)10(3)21(14)16/h4-8,10H,9H2,1-3H3,(H,20,22).
What are the key properties of 8-(4-fluorohexa-2,4-dien-3-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?
8-(4-fluorohexa-2,4-dien-3-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 315.35 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorohexa-2,4-dien-3-yl)-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 123391435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).