7-(fluoromethyl)-5,6-dihydroxy-3-propan-2-yl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one

C26H28FN3O3 — CID 134384980

IUPAC7-(fluoromethyl)-5,6-dihydroxy-3-propan-2-yl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one
SMILESCC(C)N1CN(C2c3ccccc3CCc3ccccc32)N2C=C(CF)C(O)C(O)=C2C1=O
InChIInChI=1S/C26H28FN3O3/c1-16(2)28-15-30(29-14-19(13-27)24(31)25(32)23(29)26(28)33)22-20-9-5-3-7-17(20)11-12-18-8-4-6-10-21(18)22/h3-10,14,16,22,24,31-32H,11-13,15H2,1-2H3
InChIKeyFWISCIVAVRDMKL-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.60
Rot. Bonds3

About 7-(fluoromethyl)-5,6-dihydroxy-3-propan-2-yl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one

7-(fluoromethyl)-5,6-dihydroxy-3-propan-2-yl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one (PubChem CID 134384980) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is 7-(fluoromethyl)-5,6-dihydroxy-3-propan-2-yl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-(fluoromethyl)-5,6-dihydroxy-3-propan-2-yl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one
PubChem CID134384980
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name7-(fluoromethyl)-5,6-dihydroxy-3-propan-2-yl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one
SMILESCC(C)N1CN(C2c3ccccc3CCc3ccccc32)N2C=C(CF)C(O)C(O)=C2C1=O
InChIInChI=1S/C26H28FN3O3/c1-16(2)28-15-30(29-14-19(13-27)24(31)25(32)23(29)26(28)33)22-20-9-5-3-7-17(20)11-12-18-8-4-6-10-21(18)22/h3-10,14,16,22,24,31-32H,11-13,15H2,1-2H3
InChIKeyFWISCIVAVRDMKL-UHFFFAOYSA-N
XLogP3.60
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-(fluoromethyl)-5,6-dihydroxy-3-propan-2-yl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one with MolForge

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Related Compounds

1-(7,12-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5,6-dihydroxy-3-propan-2-yl-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one
CID 134484062
(4aE,9Z)-5-hydroxy-1-(7-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one
CID 139402492
(6E)-2-(5-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-propan-2-yl-1,2,4-triazinan-5-one
CID 139402464
1-(5,5-dioxo-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368768
5,6-dihydroxy-1-[(6R,11S)-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one
CID 134484288
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-8-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 134385592
(11E)-18,19-dihydroxy-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaen-16-one
CID 167028139
5-methyl-3-propan-2-yl-1-(4-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70820364
5-hydroxy-3-(1-morpholin-4-ylpropan-2-yl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368944
(6E)-4-(3-fluoropropyl)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one
CID 155248311
1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-methyl-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 134484029
5-hydroxy-1-(6-oxo-5,11-dihydrobenzo[c][1]benzazepin-11-yl)-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368494

Frequently Asked Questions

What is the IUPAC name of 7-(fluoromethyl)-5,6-dihydroxy-3-propan-2-yl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-(fluoromethyl)-5,6-dihydroxy-3-propan-2-yl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one (CID 134384980) is 7-(fluoromethyl)-5,6-dihydroxy-3-propan-2-yl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-(fluoromethyl)-5,6-dihydroxy-3-propan-2-yl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-(fluoromethyl)-5,6-dihydroxy-3-propan-2-yl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one is CC(C)N1CN(C2c3ccccc3CCc3ccccc32)N2C=C(CF)C(O)C(O)=C2C1=O.
What is the InChIKey of 7-(fluoromethyl)-5,6-dihydroxy-3-propan-2-yl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one?
The InChIKey is FWISCIVAVRDMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-16(2)28-15-30(29-14-19(13-27)24(31)25(32)23(29)26(28)33)22-20-9-5-3-7-17(20)11-12-18-8-4-6-10-21(18)22/h3-10,14,16,22,24,31-32H,11-13,15H2,1-2H3.
What are the key properties of 7-(fluoromethyl)-5,6-dihydroxy-3-propan-2-yl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one?
7-(fluoromethyl)-5,6-dihydroxy-3-propan-2-yl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one has a molecular weight of 449.53 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(fluoromethyl)-5,6-dihydroxy-3-propan-2-yl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2,6-dihydropyrido[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 134384980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).