(7S,9aR)-7-[(2S)-butan-2-yl]-N-(3-fluorophenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide

C18H23FN4O3 — CID 56852916

IUPAC(7S,9aR)-7-[(2S)-butan-2-yl]-N-(3-fluorophenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H]2CN(C(=O)Nc3cccc(F)c3)CCN2C1=O
InChIInChI=1S/C18H23FN4O3/c1-3-11(2)15-17(25)23-8-7-22(10-14(23)16(24)21-15)18(26)20-13-6-4-5-12(19)9-13/h4-6,9,11,14-15H,3,7-8,10H2,1-2H3,(H,20,26)(H,21,24)/t11-,14+,15-/m0/s1
InChIKeyFWBWRCRXKUYNNS-GLQYFDAESA-N
MW362.41 g/mol
LogP1.41
Rot. Bonds3

About (7S,9aR)-7-[(2S)-butan-2-yl]-N-(3-fluorophenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide

(7S,9aR)-7-[(2S)-butan-2-yl]-N-(3-fluorophenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide (PubChem CID 56852916) has the molecular formula C18H23FN4O3 and a molecular weight of 362.41 g/mol. Its IUPAC name is (7S,9aR)-7-[(2S)-butan-2-yl]-N-(3-fluorophenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(7S,9aR)-7-[(2S)-butan-2-yl]-N-(3-fluorophenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
PubChem CID56852916
Molecular FormulaC18H23FN4O3
Molecular Weight362.41 g/mol
Exact Mass362.18
IUPAC Name(7S,9aR)-7-[(2S)-butan-2-yl]-N-(3-fluorophenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H]2CN(C(=O)Nc3cccc(F)c3)CCN2C1=O
InChIInChI=1S/C18H23FN4O3/c1-3-11(2)15-17(25)23-8-7-22(10-14(23)16(24)21-15)18(26)20-13-6-4-5-12(19)9-13/h4-6,9,11,14-15H,3,7-8,10H2,1-2H3,(H,20,26)(H,21,24)/t11-,14+,15-/m0/s1
InChIKeyFWBWRCRXKUYNNS-GLQYFDAESA-N
XLogP1.41
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (7S,9aR)-7-[(2S)-butan-2-yl]-N-(3-fluorophenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-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

(3S,5R,9R)-N-(3-fluorophenyl)-5-hydroxy-2,8-dioxo-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-11-carboxamide
CID 56854009
4-butan-2-yl-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 113104260
(7R,9aS)-N-(3-methoxyphenyl)-7-methyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 163129765
(7R,9aR)-N-(2,4-dichlorophenyl)-6,9-dioxo-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 56856620
(7S,9aR)-2-(2,5-difluorobenzoyl)-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56860681
(7S,9aS)-N-(3-methoxyphenyl)-7-[(4-methoxyphenyl)methyl]-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 7161770
(3S)-N-(3-fluorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide
CID 172646365
(7S,9aR)-7-(cyclohexylmethyl)-N-(3-methoxyphenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 7161748
4-(1-aminobutan-2-yl)-N-(3-fluorophenyl)piperazine-1-carboxamide
CID 63338979
3-ethoxy-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 47073858
N-(3-fluorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 4521952
(7R,9aR)-2-(3-methylbenzoyl)-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 126460899

Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-7-[(2S)-butan-2-yl]-N-(3-fluorophenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (7S,9aR)-7-[(2S)-butan-2-yl]-N-(3-fluorophenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide (CID 56852916) is (7S,9aR)-7-[(2S)-butan-2-yl]-N-(3-fluorophenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (7S,9aR)-7-[(2S)-butan-2-yl]-N-(3-fluorophenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (7S,9aR)-7-[(2S)-butan-2-yl]-N-(3-fluorophenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H]2CN(C(=O)Nc3cccc(F)c3)CCN2C1=O.
What is the InChIKey of (7S,9aR)-7-[(2S)-butan-2-yl]-N-(3-fluorophenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
The InChIKey is FWBWRCRXKUYNNS-GLQYFDAESA-N. The full InChI is InChI=1S/C18H23FN4O3/c1-3-11(2)15-17(25)23-8-7-22(10-14(23)16(24)21-15)18(26)20-13-6-4-5-12(19)9-13/h4-6,9,11,14-15H,3,7-8,10H2,1-2H3,(H,20,26)(H,21,24)/t11-,14+,15-/m0/s1.
What are the key properties of (7S,9aR)-7-[(2S)-butan-2-yl]-N-(3-fluorophenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
(7S,9aR)-7-[(2S)-butan-2-yl]-N-(3-fluorophenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide has a molecular weight of 362.41 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-7-[(2S)-butan-2-yl]-N-(3-fluorophenyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 56852916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).