(6S,9aS)-8-[(4-aminooxyphenyl)methyl]-6-(3-chloropropyl)-2-(fluoromethyl)-N-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C25H30ClFN6O5 — CID 89383163

IUPAC(6S,9aS)-8-[(4-aminooxyphenyl)methyl]-6-(3-chloropropyl)-2-(fluoromethyl)-N-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESNOc1ccc(CN2C[C@H]3N(C(=O)CN(CF)N3C(=O)NCc3ccc(O)cc3)[C@@H](CCCCl)C2=O)cc1
InChIInChI=1S/C25H30ClFN6O5/c26-11-1-2-21-24(36)30(13-18-5-9-20(38-28)10-6-18)14-22-32(21)23(35)15-31(16-27)33(22)25(37)29-12-17-3-7-19(34)8-4-17/h3-10,21-22,34H,1-2,11-16,28H2,(H,29,37)/t21-,22-/m0/s1
InChIKeyTUIIHMUJXOOOFE-VXKWHMMOSA-N
MW549.00 g/mol
LogP1.90
Rot. Bonds9

About (6S,9aS)-8-[(4-aminooxyphenyl)methyl]-6-(3-chloropropyl)-2-(fluoromethyl)-N-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-8-[(4-aminooxyphenyl)methyl]-6-(3-chloropropyl)-2-(fluoromethyl)-N-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 89383163) has the molecular formula C25H30ClFN6O5 and a molecular weight of 549.00 g/mol. Its IUPAC name is (6S,9aS)-8-[(4-aminooxyphenyl)methyl]-6-(3-chloropropyl)-2-(fluoromethyl)-N-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-8-[(4-aminooxyphenyl)methyl]-6-(3-chloropropyl)-2-(fluoromethyl)-N-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID89383163
Molecular FormulaC25H30ClFN6O5
Molecular Weight549.00 g/mol
Exact Mass548.20
IUPAC Name(6S,9aS)-8-[(4-aminooxyphenyl)methyl]-6-(3-chloropropyl)-2-(fluoromethyl)-N-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESNOc1ccc(CN2C[C@H]3N(C(=O)CN(CF)N3C(=O)NCc3ccc(O)cc3)[C@@H](CCCCl)C2=O)cc1
InChIInChI=1S/C25H30ClFN6O5/c26-11-1-2-21-24(36)30(13-18-5-9-20(38-28)10-6-18)14-22-32(21)23(35)15-31(16-27)33(22)25(37)29-12-17-3-7-19(34)8-4-17/h3-10,21-22,34H,1-2,11-16,28H2,(H,29,37)/t21-,22-/m0/s1
InChIKeyTUIIHMUJXOOOFE-VXKWHMMOSA-N
XLogP1.90
TPSA131.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.00
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6S,9aS)-6-butyl-2-(fluoromethyl)-N,8-bis[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 71218860
(6S,9aS)-N-benzyl-8-[(4-chlorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 89229234
(6S,9aS)-6-[(4-aminooxyphenyl)methyl]-N-benzyl-8-[(3-chloro-4-methoxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 59204747
2-[(6S,9aS)-2-ethyl-8-[(4-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methylcarbamoyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 71218926
(6S,9aS)-N-benzyl-8-[(2-chlorophenyl)methyl]-2-(fluoromethyl)-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 71218771
(6S)-8-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142956260
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
(6S,9aS)-N-benzyl-8-butyl-2-ethyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70640925
N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(methoxycarbamoyl)phenyl]methyl]-4,7-dioxo-2-pentyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 87451195
disodium;[4-[[(6S)-8-benzyl-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] phosphate
CID 143145941
(6S,9aS)-N-benzyl-8-[(3-chlorophenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889684
(6S,9aS)-N-benzyl-8-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889714

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-8-[(4-aminooxyphenyl)methyl]-6-(3-chloropropyl)-2-(fluoromethyl)-N-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-8-[(4-aminooxyphenyl)methyl]-6-(3-chloropropyl)-2-(fluoromethyl)-N-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 89383163) is (6S,9aS)-8-[(4-aminooxyphenyl)methyl]-6-(3-chloropropyl)-2-(fluoromethyl)-N-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (6S,9aS)-8-[(4-aminooxyphenyl)methyl]-6-(3-chloropropyl)-2-(fluoromethyl)-N-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-8-[(4-aminooxyphenyl)methyl]-6-(3-chloropropyl)-2-(fluoromethyl)-N-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is NOc1ccc(CN2C[C@H]3N(C(=O)CN(CF)N3C(=O)NCc3ccc(O)cc3)[C@@H](CCCCl)C2=O)cc1.
What is the InChIKey of (6S,9aS)-8-[(4-aminooxyphenyl)methyl]-6-(3-chloropropyl)-2-(fluoromethyl)-N-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is TUIIHMUJXOOOFE-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H30ClFN6O5/c26-11-1-2-21-24(36)30(13-18-5-9-20(38-28)10-6-18)14-22-32(21)23(35)15-31(16-27)33(22)25(37)29-12-17-3-7-19(34)8-4-17/h3-10,21-22,34H,1-2,11-16,28H2,(H,29,37)/t21-,22-/m0/s1.
What are the key properties of (6S,9aS)-8-[(4-aminooxyphenyl)methyl]-6-(3-chloropropyl)-2-(fluoromethyl)-N-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-8-[(4-aminooxyphenyl)methyl]-6-(3-chloropropyl)-2-(fluoromethyl)-N-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 549.00 g/mol, XLogP of 1.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-8-[(4-aminooxyphenyl)methyl]-6-(3-chloropropyl)-2-(fluoromethyl)-N-[(4-hydroxyphenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 89383163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).