(6S)-6-butyl-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C24H36FN5O4 — CID 142956021

IUPAC(6S)-6-butyl-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCCCC[C@H]1C(=O)N(CCCOC)CC2N1C(=O)CN(C)N2C(=O)NCC1=CCC=C(F)C=C1
InChIInChI=1S/C24H36FN5O4/c1-4-5-10-20-23(32)28(13-7-14-34-3)16-21-29(20)22(31)17-27(2)30(21)24(33)26-15-18-8-6-9-19(25)12-11-18/h8-9,11-12,20-21H,4-7,10,13-17H2,1-3H3,(H,26,33)/t20-,21?/m0/s1
InChIKeyJCVXZGOHNJWNRI-BGERDNNASA-N
MW477.58 g/mol
LogP2.19
Rot. Bonds9

About (6S)-6-butyl-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S)-6-butyl-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 142956021) has the molecular formula C24H36FN5O4 and a molecular weight of 477.58 g/mol. Its IUPAC name is (6S)-6-butyl-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S)-6-butyl-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID142956021
Molecular FormulaC24H36FN5O4
Molecular Weight477.58 g/mol
Exact Mass477.28
IUPAC Name(6S)-6-butyl-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
SMILESCCCC[C@H]1C(=O)N(CCCOC)CC2N1C(=O)CN(C)N2C(=O)NCC1=CCC=C(F)C=C1
InChIInChI=1S/C24H36FN5O4/c1-4-5-10-20-23(32)28(13-7-14-34-3)16-21-29(20)22(31)17-27(2)30(21)24(33)26-15-18-8-6-9-19(25)12-11-18/h8-9,11-12,20-21H,4-7,10,13-17H2,1-3H3,(H,26,33)/t20-,21?/m0/s1
InChIKeyJCVXZGOHNJWNRI-BGERDNNASA-N
XLogP2.19
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S)-6-butyl-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide 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)-6-butyl-N-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145710
2-[(6S,9aS)-1-(benzylcarbamoyl)-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58887905
N-[(4-methoxyphenyl)methyl]-8-(3-methoxypropyl)-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 66788590
(6S,9aS)-8-hexyl-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 58887979
(6S)-N-benzyl-8-(2-methoxyethyl)-2-methyl-6-[3-(methylamino)propyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145394
(6S,9aS)-N-benzyl-8-heptyl-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888462
(6S,9aS)-6-butyl-8-[2-(cyclohexen-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889027
(6S,9aS)-6-butyl-8-[2-[(2-fluorophenyl)methoxy]ethyl]-N-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889094
(6S,9aS)-N-[(4-fluorophenyl)methyl]-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888915
2-[(6S,9aS)-1-[(4-fluorophenyl)methylcarbamoyl]-8-(2-methoxyethyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58887907
(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)-6-(3-iodopropyl)-8-(2-methoxyethyl)-2-methyl-4,7-dioxo-N-[(4-prop-1-en-2-yloxyphenyl)methyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143144842

Frequently Asked Questions

What is the IUPAC name of (6S)-6-butyl-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S)-6-butyl-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 142956021) is (6S)-6-butyl-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-8-(3-methoxypropyl)-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 (6S)-6-butyl-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S)-6-butyl-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CCCC[C@H]1C(=O)N(CCCOC)CC2N1C(=O)CN(C)N2C(=O)NCC1=CCC=C(F)C=C1.
What is the InChIKey of (6S)-6-butyl-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is JCVXZGOHNJWNRI-BGERDNNASA-N. The full InChI is InChI=1S/C24H36FN5O4/c1-4-5-10-20-23(32)28(13-7-14-34-3)16-21-29(20)22(31)17-27(2)30(21)24(33)26-15-18-8-6-9-19(25)12-11-18/h8-9,11-12,20-21H,4-7,10,13-17H2,1-3H3,(H,26,33)/t20-,21?/m0/s1.
What are the key properties of (6S)-6-butyl-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S)-6-butyl-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 477.58 g/mol, XLogP of 2.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-butyl-N-[(5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 142956021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).