2-[(6S,9aS)-8-(2,3-dihydronaphthalen-1-ylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid

C28H30FN5O5 — CID 142955653

IUPAC2-[(6S,9aS)-8-(2,3-dihydronaphthalen-1-ylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
SMILESCN1CC(=O)N2[C@@H](CC(=O)O)C(=O)N(CC3=c4ccccc4=CCC3)C[C@@H]2N1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C28H30FN5O5/c1-31-17-25(35)33-23(13-26(36)37)27(38)32(15-20-7-4-6-19-5-2-3-8-22(19)20)16-24(33)34(31)28(39)30-14-18-9-11-21(29)12-10-18/h2-3,5-6,8-12,23-24H,4,7,13-17H2,1H3,(H,30,39)(H,36,37)/t23-,24-/m0/s1
InChIKeyMSVNHCQJTBPHQN-ZEQRLZLVSA-N
MW535.58 g/mol
LogP0.46
Rot. Bonds6

About 2-[(6S,9aS)-8-(2,3-dihydronaphthalen-1-ylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid

2-[(6S,9aS)-8-(2,3-dihydronaphthalen-1-ylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid (PubChem CID 142955653) has the molecular formula C28H30FN5O5 and a molecular weight of 535.58 g/mol. Its IUPAC name is 2-[(6S,9aS)-8-(2,3-dihydronaphthalen-1-ylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(6S,9aS)-8-(2,3-dihydronaphthalen-1-ylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
PubChem CID142955653
Molecular FormulaC28H30FN5O5
Molecular Weight535.58 g/mol
Exact Mass535.22
IUPAC Name2-[(6S,9aS)-8-(2,3-dihydronaphthalen-1-ylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
SMILESCN1CC(=O)N2[C@@H](CC(=O)O)C(=O)N(CC3=c4ccccc4=CCC3)C[C@@H]2N1C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C28H30FN5O5/c1-31-17-25(35)33-23(13-26(36)37)27(38)32(15-20-7-4-6-19-5-2-3-8-22(19)20)16-24(33)34(31)28(39)30-14-18-9-11-21(29)12-10-18/h2-3,5-6,8-12,23-24H,4,7,13-17H2,1H3,(H,30,39)(H,36,37)/t23-,24-/m0/s1
InChIKeyMSVNHCQJTBPHQN-ZEQRLZLVSA-N
XLogP0.46
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.58
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(6S,9aS)-8-(2,3-dihydronaphthalen-1-ylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid with MolForge

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Related Compounds

2-[(6S,9aS)-8-benzyl-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58888638
2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58888559
2-[(6S,9aS)-8-[(2,4-difluorophenyl)methyl]-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58888461
2-[(6S,9aS)-8-[[3,4-bis(iodomethyl)phenyl]methyl]-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 89383253
2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-(2-methoxyethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58887907
2-[(6S,9aS)-8-[2-[(4-fluorophenyl)methoxy]ethyl]-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58888456
3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 58888635
3-[(9aS)-8-benzyl-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 142956385
2-[1-(benzylcarbamoyl)-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 66788199
(6S)-N,8-bis[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145404
(6S,9aS)-6-benzyl-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888100
(6S,9aS)-6-benzyl-8-butyl-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887962

Frequently Asked Questions

What is the IUPAC name of 2-[(6S,9aS)-8-(2,3-dihydronaphthalen-1-ylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid?
The IUPAC name of 2-[(6S,9aS)-8-(2,3-dihydronaphthalen-1-ylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid (CID 142955653) is 2-[(6S,9aS)-8-(2,3-dihydronaphthalen-1-ylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid.
What is the SMILES notation for 2-[(6S,9aS)-8-(2,3-dihydronaphthalen-1-ylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid?
The canonical SMILES for 2-[(6S,9aS)-8-(2,3-dihydronaphthalen-1-ylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid is CN1CC(=O)N2[C@@H](CC(=O)O)C(=O)N(CC3=c4ccccc4=CCC3)C[C@@H]2N1C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 2-[(6S,9aS)-8-(2,3-dihydronaphthalen-1-ylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid?
The InChIKey is MSVNHCQJTBPHQN-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H30FN5O5/c1-31-17-25(35)33-23(13-26(36)37)27(38)32(15-20-7-4-6-19-5-2-3-8-22(19)20)16-24(33)34(31)28(39)30-14-18-9-11-21(29)12-10-18/h2-3,5-6,8-12,23-24H,4,7,13-17H2,1H3,(H,30,39)(H,36,37)/t23-,24-/m0/s1.
What are the key properties of 2-[(6S,9aS)-8-(2,3-dihydronaphthalen-1-ylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid?
2-[(6S,9aS)-8-(2,3-dihydronaphthalen-1-ylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid has a molecular weight of 535.58 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S,9aS)-8-(2,3-dihydronaphthalen-1-ylmethyl)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid is sourced from PubChem (CID 142955653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).