(6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C27H34FN5O3 — CID 71218707

IUPAC(6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCCC(C)[C@H]1C(=O)N(Cc2ccc(F)cc2)C[C@H]2N1C(=O)CN(CC)N2C(=O)NCc1ccccc1
InChIInChI=1S/C27H34FN5O3/c1-4-19(3)25-26(35)30(16-21-11-13-22(28)14-12-21)17-23-32(25)24(34)18-31(5-2)33(23)27(36)29-15-20-9-7-6-8-10-20/h6-14,19,23,25H,4-5,15-18H2,1-3H3,(H,29,36)/t19?,23-,25-/m0/s1
InChIKeyBNUAJLGMNSTWCF-DTFKUICFSA-N
MW495.60 g/mol
LogP3.20
Rot. Bonds7

About (6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 71218707) has the molecular formula C27H34FN5O3 and a molecular weight of 495.60 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-[(4-fluorophenyl)methyl]-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-6-butan-2-yl-2-ethyl-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID71218707
Molecular FormulaC27H34FN5O3
Molecular Weight495.60 g/mol
Exact Mass495.26
IUPAC Name(6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCCC(C)[C@H]1C(=O)N(Cc2ccc(F)cc2)C[C@H]2N1C(=O)CN(CC)N2C(=O)NCc1ccccc1
InChIInChI=1S/C27H34FN5O3/c1-4-19(3)25-26(35)30(16-21-11-13-22(28)14-12-21)17-23-32(25)24(34)18-31(5-2)33(23)27(36)29-15-20-9-7-6-8-10-20/h6-14,19,23,25H,4-5,15-18H2,1-3H3,(H,29,36)/t19?,23-,25-/m0/s1
InChIKeyBNUAJLGMNSTWCF-DTFKUICFSA-N
XLogP3.20
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-[(4-fluorophenyl)methyl]-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-6-butan-2-yl-2-ethyl-8-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70640819
(6S,9aS)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-6-butan-2-yl-2-ethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70640950
N-benzyl-6-[(2S)-butan-2-yl]-8-[2-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 87151229
(6S,9aS)-N-benzyl-2-ethyl-8-[2-[(4-fluorophenyl)methoxy]ethyl]-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70640945
(6S,9aS)-8-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-6-butan-2-yl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887732
(6S,9aS)-6-butan-2-yl-N,8-bis[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887837
(6S,9aS)-N-benzyl-6-butan-2-yl-8-[1-(4-fluorophenyl)ethyl]-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889954
(6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889790
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-6-butan-2-yl-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888027
(6S,9aS)-N-benzyl-6-butan-2-yl-8-heptyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889585
(6S,9aS)-N-benzyl-2-ethyl-4,7-dioxo-8-pentan-3-yl-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70640892

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-[(4-fluorophenyl)methyl]-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-6-butan-2-yl-2-ethyl-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 71218707) is (6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-[(4-fluorophenyl)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)-N-benzyl-6-butan-2-yl-2-ethyl-8-[(4-fluorophenyl)methyl]-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-6-butan-2-yl-2-ethyl-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CCC(C)[C@H]1C(=O)N(Cc2ccc(F)cc2)C[C@H]2N1C(=O)CN(CC)N2C(=O)NCc1ccccc1.
What is the InChIKey of (6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is BNUAJLGMNSTWCF-DTFKUICFSA-N. The full InChI is InChI=1S/C27H34FN5O3/c1-4-19(3)25-26(35)30(16-21-11-13-22(28)14-12-21)17-23-32(25)24(34)18-31(5-2)33(23)27(36)29-15-20-9-7-6-8-10-20/h6-14,19,23,25H,4-5,15-18H2,1-3H3,(H,29,36)/t19?,23-,25-/m0/s1.
What are the key properties of (6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-[(4-fluorophenyl)methyl]-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 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-N-benzyl-6-butan-2-yl-2-ethyl-8-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 71218707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).