(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

C26H28FN3O3 — CID 139402464

IUPAC(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
SMILESC=CC(=O)/C(O)=C1/C(=O)N(C(C)C)CN(C2c3ccccc3CCc3ccc(F)cc32)N1C
InChIInChI=1S/C26H28FN3O3/c1-5-22(31)25(32)24-26(33)29(16(2)3)15-30(28(24)4)23-20-9-7-6-8-17(20)10-11-18-12-13-19(27)14-21(18)23/h5-9,12-14,16,23,32H,1,10-11,15H2,2-4H3/b25-24+
InChIKeyQQKAOAHRULFMSB-OCOZRVBESA-N
MW449.53 g/mol
LogP3.90
Rot. Bonds4

About (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

(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 (PubChem CID 139402464) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139402464
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name(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
SMILESC=CC(=O)/C(O)=C1/C(=O)N(C(C)C)CN(C2c3ccccc3CCc3ccc(F)cc32)N1C
InChIInChI=1S/C26H28FN3O3/c1-5-22(31)25(32)24-26(33)29(16(2)3)15-30(28(24)4)23-20-9-7-6-8-17(20)10-11-18-12-13-19(27)14-21(18)23/h5-9,12-14,16,23,32H,1,10-11,15H2,2-4H3/b25-24+
InChIKeyQQKAOAHRULFMSB-OCOZRVBESA-N
XLogP3.90
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(2-methylsulfonylethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one
CID 139402392
(6E)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-(1,3-thiazol-2-ylmethyl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,4-triazinan-5-one
CID 139402505
(6E)-2-(10-chloro-6-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-6-(1-hydroxy-2-oxobut-3-enylidene)-1-methyl-4-propan-2-yl-1,2,4-triazinan-5-one
CID 155248410
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
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
1-(13-fluoro-10-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl)butan-2-ol
CID 23597668
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
2-fluoro-6,7,11b,13-tetrahydroisoquinolino[2,1-a]quinoxalin-12-one
CID 79271501
1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164972542
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
[1-(2,4-difluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyrrolidin-1-ylmethanone
CID 155741879

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(=O)/C(O)=C1/C(=O)N(C(C)C)CN(C2c3ccccc3CCc3ccc(F)cc32)N1C.
What is the InChIKey of (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?
The InChIKey is QQKAOAHRULFMSB-OCOZRVBESA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-5-22(31)25(32)24-26(33)29(16(2)3)15-30(28(24)4)23-20-9-7-6-8-17(20)10-11-18-12-13-19(27)14-21(18)23/h5-9,12-14,16,23,32H,1,10-11,15H2,2-4H3/b25-24+.
What are the key properties of (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?
(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 has a molecular weight of 449.53 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139402464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).