prop-2-enyl N-[3-[(6S,9aS)-8-[2-[(3-fluorophenyl)methoxy]ethyl]-1-[[(4-fluorophenyl)methylamino]methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate

C31H40F2N6O5 — CID 163491039

IUPACprop-2-enyl N-[3-[(6S,9aS)-8-[2-[(3-fluorophenyl)methoxy]ethyl]-1-[[(4-fluorophenyl)methylamino]methyl]-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(CCOCc2cccc(F)c2)C[C@H]2N1C(=O)CN(C)N2CNCc1ccc(F)cc1
InChIInChI=1S/C31H40F2N6O5/c1-3-15-44-31(42)35-13-5-8-27-30(41)37(14-16-43-21-24-6-4-7-26(33)17-24)19-28-38(36(2)20-29(40)39(27)28)22-34-18-23-9-11-25(32)12-10-23/h3-4,6-7,9-12,17,27-28,34H,1,5,8,13-16,18-22H2,2H3,(H,35,42)/t27-,28+/m0/s1
InChIKeyCMQGLWFMPQSGKC-WUFINQPMSA-N
MW614.69 g/mol
LogP2.45
Rot. Bonds15

About prop-2-enyl N-[3-[(6S,9aS)-8-[2-[(3-fluorophenyl)methoxy]ethyl]-1-[[(4-fluorophenyl)methylamino]methyl]-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,9aS)-8-[2-[(3-fluorophenyl)methoxy]ethyl]-1-[[(4-fluorophenyl)methylamino]methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate (PubChem CID 163491039) has the molecular formula C31H40F2N6O5 and a molecular weight of 614.69 g/mol. Its IUPAC name is prop-2-enyl N-[3-[(6S,9aS)-8-[2-[(3-fluorophenyl)methoxy]ethyl]-1-[[(4-fluorophenyl)methylamino]methyl]-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,9aS)-8-[2-[(3-fluorophenyl)methoxy]ethyl]-1-[[(4-fluorophenyl)methylamino]methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
PubChem CID163491039
Molecular FormulaC31H40F2N6O5
Molecular Weight614.69 g/mol
Exact Mass614.30
IUPAC Nameprop-2-enyl N-[3-[(6S,9aS)-8-[2-[(3-fluorophenyl)methoxy]ethyl]-1-[[(4-fluorophenyl)methylamino]methyl]-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(CCOCc2cccc(F)c2)C[C@H]2N1C(=O)CN(C)N2CNCc1ccc(F)cc1
InChIInChI=1S/C31H40F2N6O5/c1-3-15-44-31(42)35-13-5-8-27-30(41)37(14-16-43-21-24-6-4-7-26(33)17-24)19-28-38(36(2)20-29(40)39(27)28)22-34-18-23-9-11-25(32)12-10-23/h3-4,6-7,9-12,17,27-28,34H,1,5,8,13-16,18-22H2,2H3,(H,35,42)/t27-,28+/m0/s1
InChIKeyCMQGLWFMPQSGKC-WUFINQPMSA-N
XLogP2.45
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.69
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze prop-2-enyl N-[3-[(6S,9aS)-8-[2-[(3-fluorophenyl)methoxy]ethyl]-1-[[(4-fluorophenyl)methylamino]methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate with MolForge

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Related Compounds

prop-2-enyl N-[3-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58888785
(6S,9aS)-8-[2-[(3-fluorophenyl)methoxy]ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889803
prop-2-enyl N-[3-[(6S)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(2-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 143145747
prop-2-enyl N-[3-[(6S)-8-[(2-chlorophenyl)methyl]-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 143145855
prop-2-enyl N-[3-[(6S,9aS)-8-[2-[3,4-bis(prop-1-en-2-yloxy)phenyl]ethyl]-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 142956438
prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-8-hexyl-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58889912
prop-2-enyl N-[3-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-pentan-3-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58888764
prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-chlorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58887686
prop-2-enyl N-[3-[(6S)-8-benzyl-2-methyl-4,7-dioxo-1-[(4-phosphanylphenyl)methylcarbamoyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 142956441
prop-2-enyl N-[3-[(6S,9aS)-8-(3,3-diphenylpropyl)-2-methyl-1-[(4-methylphenyl)methylcarbamoyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58888598
prop-2-enyl N-[3-[(6S,9aS)-8-[(4-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58888184
prop-2-enyl N-[3-[(6S,9aS)-8-hexyl-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 58888588

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[3-[(6S,9aS)-8-[2-[(3-fluorophenyl)methoxy]ethyl]-1-[[(4-fluorophenyl)methylamino]methyl]-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,9aS)-8-[2-[(3-fluorophenyl)methoxy]ethyl]-1-[[(4-fluorophenyl)methylamino]methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate (CID 163491039) is prop-2-enyl N-[3-[(6S,9aS)-8-[2-[(3-fluorophenyl)methoxy]ethyl]-1-[[(4-fluorophenyl)methylamino]methyl]-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,9aS)-8-[2-[(3-fluorophenyl)methoxy]ethyl]-1-[[(4-fluorophenyl)methylamino]methyl]-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,9aS)-8-[2-[(3-fluorophenyl)methoxy]ethyl]-1-[[(4-fluorophenyl)methylamino]methyl]-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(CCOCc2cccc(F)c2)C[C@H]2N1C(=O)CN(C)N2CNCc1ccc(F)cc1.
What is the InChIKey of prop-2-enyl N-[3-[(6S,9aS)-8-[2-[(3-fluorophenyl)methoxy]ethyl]-1-[[(4-fluorophenyl)methylamino]methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate?
The InChIKey is CMQGLWFMPQSGKC-WUFINQPMSA-N. The full InChI is InChI=1S/C31H40F2N6O5/c1-3-15-44-31(42)35-13-5-8-27-30(41)37(14-16-43-21-24-6-4-7-26(33)17-24)19-28-38(36(2)20-29(40)39(27)28)22-34-18-23-9-11-25(32)12-10-23/h3-4,6-7,9-12,17,27-28,34H,1,5,8,13-16,18-22H2,2H3,(H,35,42)/t27-,28+/m0/s1.
What are the key properties of prop-2-enyl N-[3-[(6S,9aS)-8-[2-[(3-fluorophenyl)methoxy]ethyl]-1-[[(4-fluorophenyl)methylamino]methyl]-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,9aS)-8-[2-[(3-fluorophenyl)methoxy]ethyl]-1-[[(4-fluorophenyl)methylamino]methyl]-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 614.69 g/mol, XLogP of 2.45, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[3-[(6S,9aS)-8-[2-[(3-fluorophenyl)methoxy]ethyl]-1-[[(4-fluorophenyl)methylamino]methyl]-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 163491039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).