(4aE,9Z)-5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one

C29H32F3N3O4 — CID 155248299

IUPAC(4aE,9Z)-5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one
SMILESCOCCCC1N(CC(F)(F)F)C(=O)/C2=C(\O)COC/C=C\N2N1C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C29H32F3N3O4/c1-38-16-6-12-25-33(19-29(30,31)32)28(37)27-24(36)18-39-17-7-15-34(27)35(25)26-22-10-4-2-8-20(22)13-14-21-9-3-5-11-23(21)26/h2-5,7-11,15,25-26,36H,6,12-14,16-19H2,1H3/b15-7-,27-24+
InChIKeyDHXUNEIVTAJSQU-VKTSJCODSA-N
MW543.59 g/mol
LogP4.86
Rot. Bonds6

About (4aE,9Z)-5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one

(4aE,9Z)-5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one (PubChem CID 155248299) has the molecular formula C29H32F3N3O4 and a molecular weight of 543.59 g/mol. Its IUPAC name is (4aE,9Z)-5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one.

Molecular Properties

Compound Name(4aE,9Z)-5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one
PubChem CID155248299
Molecular FormulaC29H32F3N3O4
Molecular Weight543.59 g/mol
Exact Mass543.23
IUPAC Name(4aE,9Z)-5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one
SMILESCOCCCC1N(CC(F)(F)F)C(=O)/C2=C(\O)COC/C=C\N2N1C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C29H32F3N3O4/c1-38-16-6-12-25-33(19-29(30,31)32)28(37)27-24(36)18-39-17-7-15-34(27)35(25)26-22-10-4-2-8-20(22)13-14-21-9-3-5-11-23(21)26/h2-5,7-11,15,25-26,36H,6,12-14,16-19H2,1H3/b15-7-,27-24+
InChIKeyDHXUNEIVTAJSQU-VKTSJCODSA-N
XLogP4.86
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.59
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aE,9Z)-5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-[2-(dimethylamino)ethyl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-hydroxy-2-(3-methoxypropyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[2-(dimethylamino)ethyl]-5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 161115382
(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
1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-2-[2-(dimethylamino)ethyl]-5-hydroxy-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;1-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-5-hydroxy-2-(3-methoxypropyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;2-[2-(dimethylamino)ethyl]-5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione;5'-hydroxy-3'-propan-2-yl-1'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[cyclopropane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
CID 158867379
(2R)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 7274460
(2S)-3-acetyl-2-(2-fluorophenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 7274462
N-(4-methoxyphenyl)-3-oxo-4-(2,2,2-trifluoroethyl)-5H-1,4-benzoxazepine-5-carboxamide
CID 53300130
(2S)-2-(2-fluorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 7371665
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
5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 569387
[(3R,10E,15Z)-2-[(14S)-9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl]-9-oxo-5,13-dioxa-1,2,8-triazatricyclo[8.6.0.03,8]hexadeca-10,15-dien-11-yl]oxymethyl ethyl carbonate
CID 155104629
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
(2S,3S)-1-(2-methoxyethyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 95276734

Frequently Asked Questions

What is the IUPAC name of (4aE,9Z)-5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one?
The IUPAC name of (4aE,9Z)-5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one (CID 155248299) is (4aE,9Z)-5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one.
What is the SMILES notation for (4aE,9Z)-5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one?
The canonical SMILES for (4aE,9Z)-5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one is COCCCC1N(CC(F)(F)F)C(=O)/C2=C(\O)COC/C=C\N2N1C1c2ccccc2CCc2ccccc21.
What is the InChIKey of (4aE,9Z)-5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one?
The InChIKey is DHXUNEIVTAJSQU-VKTSJCODSA-N. The full InChI is InChI=1S/C29H32F3N3O4/c1-38-16-6-12-25-33(19-29(30,31)32)28(37)27-24(36)18-39-17-7-15-34(27)35(25)26-22-10-4-2-8-20(22)13-14-21-9-3-5-11-23(21)26/h2-5,7-11,15,25-26,36H,6,12-14,16-19H2,1H3/b15-7-,27-24+.
What are the key properties of (4aE,9Z)-5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one?
(4aE,9Z)-5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one has a molecular weight of 543.59 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aE,9Z)-5-hydroxy-2-(3-methoxypropyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-(2,2,2-trifluoroethyl)-6,8-dihydro-2H-[1,2,4]triazino[6,1-d][1,5]oxazocin-4-one is sourced from PubChem (CID 155248299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).