1-(4-fluorophenyl)-N-methylmethanamine;(6S)-2-methyl-8-[(4-methylphenyl)methyl]-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde

C27H36FN5O3 — CID 142955734

IUPAC1-(4-fluorophenyl)-N-methylmethanamine;(6S)-2-methyl-8-[(4-methylphenyl)methyl]-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde
SMILESCCC[C@H]1C(=O)N(Cc2ccc(C)cc2)CC2N1C(=O)CN(C)N2C=O.CNCc1ccc(F)cc1
InChIInChI=1S/C19H26N4O3.C8H10FN/c1-4-5-16-19(26)21(10-15-8-6-14(2)7-9-15)11-17-22(13-24)20(3)12-18(25)23(16)17;1-10-6-7-2-4-8(9)5-3-7/h6-9,13,16-17H,4-5,10-12H2,1-3H3;2-5,10H,6H2,1H3/t16-,17?;/m0./s1
InChIKeyDWWHIFMAIYUFED-KHTASDDNSA-N
MW497.62 g/mol
LogP2.52
Rot. Bonds7

About 1-(4-fluorophenyl)-N-methylmethanamine;(6S)-2-methyl-8-[(4-methylphenyl)methyl]-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde

1-(4-fluorophenyl)-N-methylmethanamine;(6S)-2-methyl-8-[(4-methylphenyl)methyl]-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde (PubChem CID 142955734) has the molecular formula C27H36FN5O3 and a molecular weight of 497.62 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-methylmethanamine;(6S)-2-methyl-8-[(4-methylphenyl)methyl]-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-methylmethanamine;(6S)-2-methyl-8-[(4-methylphenyl)methyl]-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde
PubChem CID142955734
Molecular FormulaC27H36FN5O3
Molecular Weight497.62 g/mol
Exact Mass497.28
IUPAC Name1-(4-fluorophenyl)-N-methylmethanamine;(6S)-2-methyl-8-[(4-methylphenyl)methyl]-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde
SMILESCCC[C@H]1C(=O)N(Cc2ccc(C)cc2)CC2N1C(=O)CN(C)N2C=O.CNCc1ccc(F)cc1
InChIInChI=1S/C19H26N4O3.C8H10FN/c1-4-5-16-19(26)21(10-15-8-6-14(2)7-9-15)11-17-22(13-24)20(3)12-18(25)23(16)17;1-10-6-7-2-4-8(9)5-3-7/h6-9,13,16-17H,4-5,10-12H2,1-3H3;2-5,10H,6H2,1H3/t16-,17?;/m0./s1
InChIKeyDWWHIFMAIYUFED-KHTASDDNSA-N
XLogP2.52
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-(4-fluorophenyl)-N-methylmethanamine;(6S)-2-methyl-8-[(4-methylphenyl)methyl]-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-8-benzyl-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;1-(4-methoxyphenyl)-N-methylmethanamine
CID 142955776
(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)-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
(6S)-2-methyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde
CID 143146032
(6S)-6-benzyl-2-methyl-8-(3-methylbutyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-(4-phosphanylphenyl)methanamine
CID 142956319
(6S)-8-heptyl-2-methyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine
CID 143145242
(6S)-6-butyl-8-[(3,4-dichlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane
CID 142956411
(6S,9aS)-N-[(4-fluorophenyl)methyl]-2-methyl-8-(3-methylbutyl)-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889749
(6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889610
(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)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde;N-methyl-1-phenylmethanamine
CID 142956730
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-methylmethanamine;(6S)-2-methyl-8-[(4-methylphenyl)methyl]-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde?
The IUPAC name of 1-(4-fluorophenyl)-N-methylmethanamine;(6S)-2-methyl-8-[(4-methylphenyl)methyl]-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde (CID 142955734) is 1-(4-fluorophenyl)-N-methylmethanamine;(6S)-2-methyl-8-[(4-methylphenyl)methyl]-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde.
What is the SMILES notation for 1-(4-fluorophenyl)-N-methylmethanamine;(6S)-2-methyl-8-[(4-methylphenyl)methyl]-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde?
The canonical SMILES for 1-(4-fluorophenyl)-N-methylmethanamine;(6S)-2-methyl-8-[(4-methylphenyl)methyl]-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde is CCC[C@H]1C(=O)N(Cc2ccc(C)cc2)CC2N1C(=O)CN(C)N2C=O.CNCc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-methylmethanamine;(6S)-2-methyl-8-[(4-methylphenyl)methyl]-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde?
The InChIKey is DWWHIFMAIYUFED-KHTASDDNSA-N. The full InChI is InChI=1S/C19H26N4O3.C8H10FN/c1-4-5-16-19(26)21(10-15-8-6-14(2)7-9-15)11-17-22(13-24)20(3)12-18(25)23(16)17;1-10-6-7-2-4-8(9)5-3-7/h6-9,13,16-17H,4-5,10-12H2,1-3H3;2-5,10H,6H2,1H3/t16-,17?;/m0./s1.
What are the key properties of 1-(4-fluorophenyl)-N-methylmethanamine;(6S)-2-methyl-8-[(4-methylphenyl)methyl]-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde?
1-(4-fluorophenyl)-N-methylmethanamine;(6S)-2-methyl-8-[(4-methylphenyl)methyl]-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde has a molecular weight of 497.62 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-methylmethanamine;(6S)-2-methyl-8-[(4-methylphenyl)methyl]-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carbaldehyde is sourced from PubChem (CID 142955734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).