(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

C27H34FN5O3 — CID 58889367

IUPAC(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
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/C27H34FN5O3/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/h5-13,18-19,23-24H,14-17H2,1-4H3,(H,29,36)/t19?,23-,24-/m0/s1
InChIKeyPCDZJKXQQCUEPU-SXZQLXHWSA-N
MW495.60 g/mol
LogP3.37
Rot. Bonds6

About (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

(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 (PubChem CID 58889367) has the molecular formula C27H34FN5O3 and a molecular weight of 495.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58889367
Molecular FormulaC27H34FN5O3
Molecular Weight495.60 g/mol
Exact Mass495.26
IUPAC Name(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
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/C27H34FN5O3/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/h5-13,18-19,23-24H,14-17H2,1-4H3,(H,29,36)/t19?,23-,24-/m0/s1
InChIKeyPCDZJKXQQCUEPU-SXZQLXHWSA-N
XLogP3.37
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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)-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
(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,9aS)-N-benzyl-8-butyl-2-methyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889747
(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-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1R)-1-phenylethyl]-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889812

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)-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?
The InChIKey is PCDZJKXQQCUEPU-SXZQLXHWSA-N. The full InChI is InChI=1S/C27H34FN5O3/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/h5-13,18-19,23-24H,14-17H2,1-4H3,(H,29,36)/t19?,23-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 495.60 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58889367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).