(6S,9aS)-1-[(benzylamino)-hydroxymethyl]-8-[1-(4-fluorophenyl)ethyl]-2-methyl-6-(2-methylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione

C27H36FN5O3 — CID 142956766

IUPAC(6S,9aS)-1-[(benzylamino)-hydroxymethyl]-8-[1-(4-fluorophenyl)ethyl]-2-methyl-6-(2-methylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
SMILESCC(C)C[C@H]1C(=O)N(C(C)c2ccc(F)cc2)C[C@H]2N1C(=O)CN(C)N2C(O)NCc1ccccc1
InChIInChI=1S/C27H36FN5O3/c1-18(2)14-23-26(35)31(19(3)21-10-12-22(28)13-11-21)16-24-32(23)25(34)17-30(4)33(24)27(36)29-15-20-8-6-5-7-9-20/h5-13,18-19,23-24,27,29,36H,14-17H2,1-4H3/t19?,23-,24-,27?/m0/s1
InChIKeyREMOFSYWOLQWCE-QSJLPBGRSA-N
MW497.62 g/mol
LogP2.53
Rot. Bonds8

About (6S,9aS)-1-[(benzylamino)-hydroxymethyl]-8-[1-(4-fluorophenyl)ethyl]-2-methyl-6-(2-methylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione

(6S,9aS)-1-[(benzylamino)-hydroxymethyl]-8-[1-(4-fluorophenyl)ethyl]-2-methyl-6-(2-methylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione (PubChem CID 142956766) has the molecular formula C27H36FN5O3 and a molecular weight of 497.62 g/mol. Its IUPAC name is (6S,9aS)-1-[(benzylamino)-hydroxymethyl]-8-[1-(4-fluorophenyl)ethyl]-2-methyl-6-(2-methylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione.

Molecular Properties

Compound Name(6S,9aS)-1-[(benzylamino)-hydroxymethyl]-8-[1-(4-fluorophenyl)ethyl]-2-methyl-6-(2-methylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
PubChem CID142956766
Molecular FormulaC27H36FN5O3
Molecular Weight497.62 g/mol
Exact Mass497.28
IUPAC Name(6S,9aS)-1-[(benzylamino)-hydroxymethyl]-8-[1-(4-fluorophenyl)ethyl]-2-methyl-6-(2-methylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
SMILESCC(C)C[C@H]1C(=O)N(C(C)c2ccc(F)cc2)C[C@H]2N1C(=O)CN(C)N2C(O)NCc1ccccc1
InChIInChI=1S/C27H36FN5O3/c1-18(2)14-23-26(35)31(19(3)21-10-12-22(28)13-11-21)16-24-32(23)25(34)17-30(4)33(24)27(36)29-15-20-8-6-5-7-9-20/h5-13,18-19,23-24,27,29,36H,14-17H2,1-4H3/t19?,23-,24-,27?/m0/s1
InChIKeyREMOFSYWOLQWCE-QSJLPBGRSA-N
XLogP2.53
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(6S,9aS)-N-benzyl-8-[1-(4-fluorophenyl)ethyl]-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889367
(6S,9aS)-N-benzyl-8-[1-(4-fluorophenyl)ethyl]-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889430
(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-6-(2-methylpropyl)-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888405
(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-[(1S)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888137
(6S,9aS)-N-benzyl-2,6-dimethyl-4,7-dioxo-8-[(1R)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 71222272
(6S)-8-[1-(4-fluorophenyl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-prop-1-en-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142955612
(6S,9aS)-6-benzyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1R)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888812
(6S)-8-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde
CID 142955984
(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888401
(6S,9aS)-8-[(2-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889250
(6S,9aS)-N-benzyl-8-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-6-phenyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889938

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-1-[(benzylamino)-hydroxymethyl]-8-[1-(4-fluorophenyl)ethyl]-2-methyl-6-(2-methylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?
The IUPAC name of (6S,9aS)-1-[(benzylamino)-hydroxymethyl]-8-[1-(4-fluorophenyl)ethyl]-2-methyl-6-(2-methylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione (CID 142956766) is (6S,9aS)-1-[(benzylamino)-hydroxymethyl]-8-[1-(4-fluorophenyl)ethyl]-2-methyl-6-(2-methylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione.
What is the SMILES notation for (6S,9aS)-1-[(benzylamino)-hydroxymethyl]-8-[1-(4-fluorophenyl)ethyl]-2-methyl-6-(2-methylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?
The canonical SMILES for (6S,9aS)-1-[(benzylamino)-hydroxymethyl]-8-[1-(4-fluorophenyl)ethyl]-2-methyl-6-(2-methylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione is CC(C)C[C@H]1C(=O)N(C(C)c2ccc(F)cc2)C[C@H]2N1C(=O)CN(C)N2C(O)NCc1ccccc1.
What is the InChIKey of (6S,9aS)-1-[(benzylamino)-hydroxymethyl]-8-[1-(4-fluorophenyl)ethyl]-2-methyl-6-(2-methylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?
The InChIKey is REMOFSYWOLQWCE-QSJLPBGRSA-N. The full InChI is InChI=1S/C27H36FN5O3/c1-18(2)14-23-26(35)31(19(3)21-10-12-22(28)13-11-21)16-24-32(23)25(34)17-30(4)33(24)27(36)29-15-20-8-6-5-7-9-20/h5-13,18-19,23-24,27,29,36H,14-17H2,1-4H3/t19?,23-,24-,27?/m0/s1.
What are the key properties of (6S,9aS)-1-[(benzylamino)-hydroxymethyl]-8-[1-(4-fluorophenyl)ethyl]-2-methyl-6-(2-methylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?
(6S,9aS)-1-[(benzylamino)-hydroxymethyl]-8-[1-(4-fluorophenyl)ethyl]-2-methyl-6-(2-methylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione has a molecular weight of 497.62 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-1-[(benzylamino)-hydroxymethyl]-8-[1-(4-fluorophenyl)ethyl]-2-methyl-6-(2-methylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione is sourced from PubChem (CID 142956766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).