(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

C26H28FN3O3 — CID 155248311

IUPAC(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
SMILESC=CC(=O)/C(O)=C1/C(=O)N(CCCF)CN(C2c3ccccc3CCc3ccccc32)N1C
InChIInChI=1S/C26H28FN3O3/c1-3-22(31)25(32)24-26(33)29(16-8-15-27)17-30(28(24)2)23-20-11-6-4-9-18(20)13-14-19-10-5-7-12-21(19)23/h3-7,9-12,23,32H,1,8,13-17H2,2H3/b25-24+
InChIKeyREOHKUOMLYPKSS-OCOZRVBESA-N
MW449.53 g/mol
LogP3.71
Rot. Bonds6

About (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

(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 (PubChem CID 155248311) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155248311
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name(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
SMILESC=CC(=O)/C(O)=C1/C(=O)N(CCCF)CN(C2c3ccccc3CCc3ccccc32)N1C
InChIInChI=1S/C26H28FN3O3/c1-3-22(31)25(32)24-26(33)29(16-8-15-27)17-30(28(24)2)23-20-11-6-4-9-18(20)13-14-19-10-5-7-12-21(19)23/h3-7,9-12,23,32H,1,8,13-17H2,2H3/b25-24+
InChIKeyREOHKUOMLYPKSS-OCOZRVBESA-N
XLogP3.71
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.71
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'}

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Related Compounds

(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-(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
5-hydroxy-3-(2-hydroxyethyl)-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 70368790
5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-[2-(trifluoromethoxy)ethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368725
(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
5-hydroxy-3-(2-methoxyethyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyridazino[6,1-f][1,2,4]triazine-4,6-dione
CID 172970445
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-(2-fluoroethyl)-5-methyl-7,8-dihydro-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 163810912
5-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-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 134385264
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
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
2-ethenyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 168728590

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(=O)/C(O)=C1/C(=O)N(CCCF)CN(C2c3ccccc3CCc3ccccc32)N1C.
What is the InChIKey of (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?
The InChIKey is REOHKUOMLYPKSS-OCOZRVBESA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-3-22(31)25(32)24-26(33)29(16-8-15-27)17-30(28(24)2)23-20-11-6-4-9-18(20)13-14-19-10-5-7-12-21(19)23/h3-7,9-12,23,32H,1,8,13-17H2,2H3/b25-24+.
What are the key properties of (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?
(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 has a molecular weight of 449.53 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155248311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).