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

C23H25FN4O4 — CID 126462050

IUPAC(7S,9aR)-N-(3-fluorophenyl)-6,9-dioxo-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
SMILESC[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H]2CN(C(=O)Nc3cccc(F)c3)CCN2C1=O
InChIInChI=1S/C23H25FN4O4/c1-15(32-14-16-6-3-2-4-7-16)20-22(30)28-11-10-27(13-19(28)21(29)26-20)23(31)25-18-9-5-8-17(24)12-18/h2-9,12,15,19-20H,10-11,13-14H2,1H3,(H,25,31)(H,26,29)/t15-,19-,20+/m1/s1
InChIKeyCTAUNCOUTHDEQZ-YSGRDPCXSA-N
MW440.48 g/mol
LogP1.97
Rot. Bonds5

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

(7S,9aR)-N-(3-fluorophenyl)-6,9-dioxo-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide (PubChem CID 126462050) has the molecular formula C23H25FN4O4 and a molecular weight of 440.48 g/mol. Its IUPAC name is (7S,9aR)-N-(3-fluorophenyl)-6,9-dioxo-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(7S,9aR)-N-(3-fluorophenyl)-6,9-dioxo-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
PubChem CID126462050
Molecular FormulaC23H25FN4O4
Molecular Weight440.48 g/mol
Exact Mass440.19
IUPAC Name(7S,9aR)-N-(3-fluorophenyl)-6,9-dioxo-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
SMILESC[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H]2CN(C(=O)Nc3cccc(F)c3)CCN2C1=O
InChIInChI=1S/C23H25FN4O4/c1-15(32-14-16-6-3-2-4-7-16)20-22(30)28-11-10-27(13-19(28)21(29)26-20)23(31)25-18-9-5-8-17(24)12-18/h2-9,12,15,19-20H,10-11,13-14H2,1H3,(H,25,31)(H,26,29)/t15-,19-,20+/m1/s1
InChIKeyCTAUNCOUTHDEQZ-YSGRDPCXSA-N
XLogP1.97
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (7S,9aR)-N-(3-fluorophenyl)-6,9-dioxo-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide with MolForge

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Related Compounds

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N1-(3-fluoro-4-methylphenyl)-N2-(4-(2-phenylmorpholino)butyl)oxalamide
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Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-N-(3-fluorophenyl)-6,9-dioxo-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (7S,9aR)-N-(3-fluorophenyl)-6,9-dioxo-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide (CID 126462050) is (7S,9aR)-N-(3-fluorophenyl)-6,9-dioxo-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (7S,9aR)-N-(3-fluorophenyl)-6,9-dioxo-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (7S,9aR)-N-(3-fluorophenyl)-6,9-dioxo-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide is C[C@@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H]2CN(C(=O)Nc3cccc(F)c3)CCN2C1=O.
What is the InChIKey of (7S,9aR)-N-(3-fluorophenyl)-6,9-dioxo-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
The InChIKey is CTAUNCOUTHDEQZ-YSGRDPCXSA-N. The full InChI is InChI=1S/C23H25FN4O4/c1-15(32-14-16-6-3-2-4-7-16)20-22(30)28-11-10-27(13-19(28)21(29)26-20)23(31)25-18-9-5-8-17(24)12-18/h2-9,12,15,19-20H,10-11,13-14H2,1H3,(H,25,31)(H,26,29)/t15-,19-,20+/m1/s1.
What are the key properties of (7S,9aR)-N-(3-fluorophenyl)-6,9-dioxo-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide?
(7S,9aR)-N-(3-fluorophenyl)-6,9-dioxo-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide has a molecular weight of 440.48 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-N-(3-fluorophenyl)-6,9-dioxo-7-[(1R)-1-phenylmethoxyethyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 126462050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).