prop-2-enyl N-[3-[(6S)-8-[(2Z,3E)-2-ethylidene-3,5-difluorohexa-3,5-dienyl]-1-formyl-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate

C23H31F2N5O5 — CID 142956056

IUPACprop-2-enyl N-[3-[(6S)-8-[(2Z,3E)-2-ethylidene-3,5-difluorohexa-3,5-dienyl]-1-formyl-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
SMILESC=CCOC(=O)NCCC[C@H]1C(=O)N(CC(=C/C)/C(F)=C\C(=C)F)CC2N1C(=O)CN(C)N2C=O
InChIInChI=1S/C23H31F2N5O5/c1-5-10-35-23(34)26-9-7-8-19-22(33)28(12-17(6-2)18(25)11-16(3)24)13-20-29(15-31)27(4)14-21(32)30(19)20/h5-6,11,15,19-20H,1,3,7-10,12-14H2,2,4H3,(H,26,34)/b17-6-,18-11+/t19-,20?/m0/s1
InChIKeyMBZDYBYITUOKCT-GAAQUJSOSA-N
MW495.53 g/mol
LogP1.65
Rot. Bonds11

About prop-2-enyl N-[3-[(6S)-8-[(2Z,3E)-2-ethylidene-3,5-difluorohexa-3,5-dienyl]-1-formyl-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate

prop-2-enyl N-[3-[(6S)-8-[(2Z,3E)-2-ethylidene-3,5-difluorohexa-3,5-dienyl]-1-formyl-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate (PubChem CID 142956056) has the molecular formula C23H31F2N5O5 and a molecular weight of 495.53 g/mol. Its IUPAC name is prop-2-enyl N-[3-[(6S)-8-[(2Z,3E)-2-ethylidene-3,5-difluorohexa-3,5-dienyl]-1-formyl-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[3-[(6S)-8-[(2Z,3E)-2-ethylidene-3,5-difluorohexa-3,5-dienyl]-1-formyl-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
PubChem CID142956056
Molecular FormulaC23H31F2N5O5
Molecular Weight495.53 g/mol
Exact Mass495.23
IUPAC Nameprop-2-enyl N-[3-[(6S)-8-[(2Z,3E)-2-ethylidene-3,5-difluorohexa-3,5-dienyl]-1-formyl-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
SMILESC=CCOC(=O)NCCC[C@H]1C(=O)N(CC(=C/C)/C(F)=C\C(=C)F)CC2N1C(=O)CN(C)N2C=O
InChIInChI=1S/C23H31F2N5O5/c1-5-10-35-23(34)26-9-7-8-19-22(33)28(12-17(6-2)18(25)11-16(3)24)13-20-29(15-31)27(4)14-21(32)30(19)20/h5-6,11,15,19-20H,1,3,7-10,12-14H2,2,4H3,(H,26,34)/b17-6-,18-11+/t19-,20?/m0/s1
InChIKeyMBZDYBYITUOKCT-GAAQUJSOSA-N
XLogP1.65
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze prop-2-enyl N-[3-[(6S)-8-[(2Z,3E)-2-ethylidene-3,5-difluorohexa-3,5-dienyl]-1-formyl-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[3-[(6S)-8-[(2Z,3E)-2-ethylidene-3,5-difluorohexa-3,5-dienyl]-1-formyl-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate?
The IUPAC name of prop-2-enyl N-[3-[(6S)-8-[(2Z,3E)-2-ethylidene-3,5-difluorohexa-3,5-dienyl]-1-formyl-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate (CID 142956056) is prop-2-enyl N-[3-[(6S)-8-[(2Z,3E)-2-ethylidene-3,5-difluorohexa-3,5-dienyl]-1-formyl-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[3-[(6S)-8-[(2Z,3E)-2-ethylidene-3,5-difluorohexa-3,5-dienyl]-1-formyl-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate?
The canonical SMILES for prop-2-enyl N-[3-[(6S)-8-[(2Z,3E)-2-ethylidene-3,5-difluorohexa-3,5-dienyl]-1-formyl-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate is C=CCOC(=O)NCCC[C@H]1C(=O)N(CC(=C/C)/C(F)=C\C(=C)F)CC2N1C(=O)CN(C)N2C=O.
What is the InChIKey of prop-2-enyl N-[3-[(6S)-8-[(2Z,3E)-2-ethylidene-3,5-difluorohexa-3,5-dienyl]-1-formyl-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate?
The InChIKey is MBZDYBYITUOKCT-GAAQUJSOSA-N. The full InChI is InChI=1S/C23H31F2N5O5/c1-5-10-35-23(34)26-9-7-8-19-22(33)28(12-17(6-2)18(25)11-16(3)24)13-20-29(15-31)27(4)14-21(32)30(19)20/h5-6,11,15,19-20H,1,3,7-10,12-14H2,2,4H3,(H,26,34)/b17-6-,18-11+/t19-,20?/m0/s1.
What are the key properties of prop-2-enyl N-[3-[(6S)-8-[(2Z,3E)-2-ethylidene-3,5-difluorohexa-3,5-dienyl]-1-formyl-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate?
prop-2-enyl N-[3-[(6S)-8-[(2Z,3E)-2-ethylidene-3,5-difluorohexa-3,5-dienyl]-1-formyl-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate has a molecular weight of 495.53 g/mol, XLogP of 1.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[3-[(6S)-8-[(2Z,3E)-2-ethylidene-3,5-difluorohexa-3,5-dienyl]-1-formyl-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate is sourced from PubChem (CID 142956056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).