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

C29H34ClFN6O5 — CID 143145855

IUPACprop-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
SMILESC=CCOC(=O)NCCC[C@H]1C(=O)N(Cc2ccccc2Cl)CC2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C29H34ClFN6O5/c1-3-15-42-29(41)32-14-6-9-24-27(39)35(17-21-7-4-5-8-23(21)30)18-25-36(24)26(38)19-34(2)37(25)28(40)33-16-20-10-12-22(31)13-11-20/h3-5,7-8,10-13,24-25H,1,6,9,14-19H2,2H3,(H,32,41)(H,33,40)/t24-,25?/m0/s1
InChIKeyKPSVKDVGTNEGLS-SKCDSABHSA-N
MW601.08 g/mol
LogP3.11
Rot. Bonds10

About 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

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 (PubChem CID 143145855) has the molecular formula C29H34ClFN6O5 and a molecular weight of 601.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-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
PubChem CID143145855
Molecular FormulaC29H34ClFN6O5
Molecular Weight601.08 g/mol
Exact Mass600.23
IUPAC Nameprop-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
SMILESC=CCOC(=O)NCCC[C@H]1C(=O)N(Cc2ccccc2Cl)CC2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C29H34ClFN6O5/c1-3-15-42-29(41)32-14-6-9-24-27(39)35(17-21-7-4-5-8-23(21)30)18-25-36(24)26(38)19-34(2)37(25)28(40)33-16-20-10-12-22(31)13-11-20/h3-5,7-8,10-13,24-25H,1,6,9,14-19H2,2H3,(H,32,41)(H,33,40)/t24-,25?/m0/s1
InChIKeyKPSVKDVGTNEGLS-SKCDSABHSA-N
XLogP3.11
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.08
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)NCCC[C@H]1C(=O)N(Cc2ccccc2Cl)CC2N1C(=O)CN(C)N2C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is KPSVKDVGTNEGLS-SKCDSABHSA-N. The full InChI is InChI=1S/C29H34ClFN6O5/c1-3-15-42-29(41)32-14-6-9-24-27(39)35(17-21-7-4-5-8-23(21)30)18-25-36(24)26(38)19-34(2)37(25)28(40)33-16-20-10-12-22(31)13-11-20/h3-5,7-8,10-13,24-25H,1,6,9,14-19H2,2H3,(H,32,41)(H,33,40)/t24-,25?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 601.08 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143145855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).