(6S)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C23H30FN5O4S — CID 142956287

IUPAC(6S)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC#CCOCCN1CC2N(C(=O)CN(C)N2C(=O)NCc2ccc(F)cc2)[C@@H](CCSC)C1=O
InChIInChI=1S/C23H30FN5O4S/c1-4-11-33-12-10-27-15-20-28(19(22(27)31)9-13-34-3)21(30)16-26(2)29(20)23(32)25-14-17-5-7-18(24)8-6-17/h1,5-8,19-20H,9-16H2,2-3H3,(H,25,32)/t19-,20?/m0/s1
InChIKeyUUAIJWXSJQFHEJ-XJDOXCRVSA-N
MW491.59 g/mol
LogP0.97
Rot. Bonds9

About (6S)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 142956287) has the molecular formula C23H30FN5O4S and a molecular weight of 491.59 g/mol. Its IUPAC name is (6S)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID142956287
Molecular FormulaC23H30FN5O4S
Molecular Weight491.59 g/mol
Exact Mass491.20
IUPAC Name(6S)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESC#CCOCCN1CC2N(C(=O)CN(C)N2C(=O)NCc2ccc(F)cc2)[C@@H](CCSC)C1=O
InChIInChI=1S/C23H30FN5O4S/c1-4-11-33-12-10-27-15-20-28(19(22(27)31)9-13-34-3)21(30)16-26(2)29(20)23(32)25-14-17-5-7-18(24)8-6-17/h1,5-8,19-20H,9-16H2,2-3H3,(H,25,32)/t19-,20?/m0/s1
InChIKeyUUAIJWXSJQFHEJ-XJDOXCRVSA-N
XLogP0.97
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(6S,9aS)-N-benzyl-2-ethyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 88871047
8-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 66788392
(6S,9aS)-8-[2-(cyclohexen-1-yl)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 58889333
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
(6S,9aS)-N-benzyl-8-[2-(4-fluorophenyl)ethyl]-6-(2-methylsulfanylethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888390
3-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-8-[2-[(4-methylphenyl)methoxy]ethyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 58889730
N-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 66788590
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
(6S,9aS)-6-butyl-8-[2-[(2-fluorophenyl)methoxy]ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889094
(6S)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-[(1S)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142955931
(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889749

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 142956287) is (6S)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6S)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C#CCOCCN1CC2N(C(=O)CN(C)N2C(=O)NCc2ccc(F)cc2)[C@@H](CCSC)C1=O.
What is the InChIKey of (6S)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is UUAIJWXSJQFHEJ-XJDOXCRVSA-N. The full InChI is InChI=1S/C23H30FN5O4S/c1-4-11-33-12-10-27-15-20-28(19(22(27)31)9-13-34-3)21(30)16-26(2)29(20)23(32)25-14-17-5-7-18(24)8-6-17/h1,5-8,19-20H,9-16H2,2-3H3,(H,25,32)/t19-,20?/m0/s1.
What are the key properties of (6S)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 0.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-prop-2-ynoxyethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 142956287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).