(6S,9aS)-6-butyl-8-(cyclohexylmethyl)-N-[(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C27H42FN5O3 — CID 143146028

IUPAC(6S,9aS)-6-butyl-8-(cyclohexylmethyl)-N-[(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-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(CC2CCCCC2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCC1=CC=C(F)C(C)C1
InChIInChI=1S/C27H42FN5O3/c1-4-5-11-23-26(35)31(16-20-9-7-6-8-10-20)17-24-32(23)25(34)18-30(3)33(24)27(36)29-15-21-12-13-22(28)19(2)14-21/h12-13,19-20,23-24H,4-11,14-18H2,1-3H3,(H,29,36)/t19?,23-,24-/m0/s1
InChIKeyPHCHICDLTNPISW-SXZQLXHWSA-N
MW503.66 g/mol
LogP3.81
Rot. Bonds7

About (6S,9aS)-6-butyl-8-(cyclohexylmethyl)-N-[(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-6-butyl-8-(cyclohexylmethyl)-N-[(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 143146028) has the molecular formula C27H42FN5O3 and a molecular weight of 503.66 g/mol. Its IUPAC name is (6S,9aS)-6-butyl-8-(cyclohexylmethyl)-N-[(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

Compound Name(6S,9aS)-6-butyl-8-(cyclohexylmethyl)-N-[(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
PubChem CID143146028
Molecular FormulaC27H42FN5O3
Molecular Weight503.66 g/mol
Exact Mass503.33
IUPAC Name(6S,9aS)-6-butyl-8-(cyclohexylmethyl)-N-[(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-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(CC2CCCCC2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCC1=CC=C(F)C(C)C1
InChIInChI=1S/C27H42FN5O3/c1-4-5-11-23-26(35)31(16-20-9-7-6-8-10-20)17-24-32(23)25(34)18-30(3)33(24)27(36)29-15-21-12-13-22(28)19(2)14-21/h12-13,19-20,23-24H,4-11,14-18H2,1-3H3,(H,29,36)/t19?,23-,24-/m0/s1
InChIKeyPHCHICDLTNPISW-SXZQLXHWSA-N
XLogP3.81
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.66
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S,9aS)-6-butyl-8-(cyclohexylmethyl)-N-[(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)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

3-[(6S,9aS)-8-(cyclohexylmethyl)-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 58888538
(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)-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)-6-butyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-(oxolan-2-ylmethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889882
(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
N-benzyl-8-(cyclohexylmethyl)-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 66787425
(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
(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
(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-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,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)-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

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-6-butyl-8-(cyclohexylmethyl)-N-[(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The IUPAC name of (6S,9aS)-6-butyl-8-(cyclohexylmethyl)-N-[(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 143146028) is (6S,9aS)-6-butyl-8-(cyclohexylmethyl)-N-[(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)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 (6S,9aS)-6-butyl-8-(cyclohexylmethyl)-N-[(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The canonical SMILES for (6S,9aS)-6-butyl-8-(cyclohexylmethyl)-N-[(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-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(CC2CCCCC2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCC1=CC=C(F)C(C)C1.
What is the InChIKey of (6S,9aS)-6-butyl-8-(cyclohexylmethyl)-N-[(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
The InChIKey is PHCHICDLTNPISW-SXZQLXHWSA-N. The full InChI is InChI=1S/C27H42FN5O3/c1-4-5-11-23-26(35)31(16-20-9-7-6-8-10-20)17-24-32(23)25(34)18-30(3)33(24)27(36)29-15-21-12-13-22(28)19(2)14-21/h12-13,19-20,23-24H,4-11,14-18H2,1-3H3,(H,29,36)/t19?,23-,24-/m0/s1.
What are the key properties of (6S,9aS)-6-butyl-8-(cyclohexylmethyl)-N-[(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?
(6S,9aS)-6-butyl-8-(cyclohexylmethyl)-N-[(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)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 503.66 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aS)-6-butyl-8-(cyclohexylmethyl)-N-[(4-fluoro-5-methylcyclohexa-1,3-dien-1-yl)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 143146028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).