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

C22H24FN5O3 — CID 143145439

IUPAC(9aS)-N-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCN1CC(=O)N2CC(=O)N(Cc3cccc(F)c3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C22H24FN5O3/c1-25-14-21(30)27-15-20(29)26(12-17-8-5-9-18(23)10-17)13-19(27)28(25)22(31)24-11-16-6-3-2-4-7-16/h2-10,19H,11-15H2,1H3,(H,24,31)/t19-/m0/s1
InChIKeyDNSFJFYKGWYJNK-IBGZPJMESA-N
MW425.46 g/mol
LogP1.39
Rot. Bonds4

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

(9aS)-N-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 143145439) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is (9aS)-N-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(9aS)-N-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID143145439
Molecular FormulaC22H24FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC Name(9aS)-N-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCN1CC(=O)N2CC(=O)N(Cc3cccc(F)c3)C[C@@H]2N1C(=O)NCc1ccccc1
InChIInChI=1S/C22H24FN5O3/c1-25-14-21(30)27-15-20(29)26(12-17-8-5-9-18(23)10-17)13-19(27)28(25)22(31)24-11-16-6-3-2-4-7-16/h2-10,19H,11-15H2,1H3,(H,24,31)/t19-/m0/s1
InChIKeyDNSFJFYKGWYJNK-IBGZPJMESA-N
XLogP1.39
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9aS)-N-benzyl-8-[(3-fluorophenyl)methyl]-2-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

butane;8-[(2,4-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145171
(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58887707
(6S)-N,8-bis[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145404
(6S,9aS)-N-benzyl-8-[(3-chlorophenyl)methyl]-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888739
2-[(6S,9aS)-8-benzyl-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 58888638
(6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888076
N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(2-phenylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methylsulfanylethane
CID 143145307
(6S)-N,6-dibenzyl-8-[(3-chlorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 142956777
3-[(9aS)-8-benzyl-1-[(4-fluorophenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 142956385
3-[(6S,9aS)-1-(benzylcarbamoyl)-8-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propanoic acid
CID 58888635
(6S,9aS)-N-benzyl-8-[(2,4-difluorophenyl)methyl]-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888386
(6S,9aS)-N-benzyl-2-methyl-4,7-dioxo-6-propan-2-yl-8-[[3-(trifluoromethyl)phenyl]methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 11699241

Frequently Asked Questions

What is the IUPAC name of (9aS)-N-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (9aS)-N-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 143145439) is (9aS)-N-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.
What is the SMILES notation for (9aS)-N-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (9aS)-N-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CN1CC(=O)N2CC(=O)N(Cc3cccc(F)c3)C[C@@H]2N1C(=O)NCc1ccccc1.
What is the InChIKey of (9aS)-N-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is DNSFJFYKGWYJNK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-25-14-21(30)27-15-20(29)26(12-17-8-5-9-18(23)10-17)13-19(27)28(25)22(31)24-11-16-6-3-2-4-7-16/h2-10,19H,11-15H2,1H3,(H,24,31)/t19-/m0/s1.
What are the key properties of (9aS)-N-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(9aS)-N-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 425.46 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-N-benzyl-8-[(3-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 143145439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).