N-[1,4-dioxo-3-(thiophen-2-ylmethyl)-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-3-fluorobenzamide

C20H20FN3O3S — CID 3771684

IUPACN-[1,4-dioxo-3-(thiophen-2-ylmethyl)-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-3-fluorobenzamide
SMILESO=C(NC1CCN2C(=O)C(Cc3cccs3)NC(=O)C2C1)c1cccc(F)c1
InChIInChI=1S/C20H20FN3O3S/c21-13-4-1-3-12(9-13)18(25)22-14-6-7-24-17(10-14)19(26)23-16(20(24)27)11-15-5-2-8-28-15/h1-5,8-9,14,16-17H,6-7,10-11H2,(H,22,25)(H,23,26)
InChIKeyLQZZERGVTIKFDN-UHFFFAOYSA-N
MW401.46 g/mol
LogP1.72
Rot. Bonds4

About N-[1,4-dioxo-3-(thiophen-2-ylmethyl)-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-3-fluorobenzamide

N-[1,4-dioxo-3-(thiophen-2-ylmethyl)-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-3-fluorobenzamide (PubChem CID 3771684) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[1,4-dioxo-3-(thiophen-2-ylmethyl)-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[1,4-dioxo-3-(thiophen-2-ylmethyl)-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-3-fluorobenzamide
PubChem CID3771684
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC NameN-[1,4-dioxo-3-(thiophen-2-ylmethyl)-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-3-fluorobenzamide
SMILESO=C(NC1CCN2C(=O)C(Cc3cccs3)NC(=O)C2C1)c1cccc(F)c1
InChIInChI=1S/C20H20FN3O3S/c21-13-4-1-3-12(9-13)18(25)22-14-6-7-24-17(10-14)19(26)23-16(20(24)27)11-15-5-2-8-28-15/h1-5,8-9,14,16-17H,6-7,10-11H2,(H,22,25)(H,23,26)
InChIKeyLQZZERGVTIKFDN-UHFFFAOYSA-N
XLogP1.72
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[1,4-dioxo-3-(thiophen-2-ylmethyl)-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-3-fluorobenzamide with MolForge

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Related Compounds

N-[(6aS,8S)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-fluorobenzamide
CID 11943248
(7S,9aR)-N-cyclohexyl-6,9-dioxo-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 7156537
N-[(3S,8S,9aS)-3-[(4-fluorophenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide
CID 7051109
(7R,9aR)-2-(2-hydroxyacetyl)-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 11865550
N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-fluoro-4-methylbenzamide
CID 56859173
2-methylsulfonyl-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 163180318
N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-bromobenzamide
CID 56856160
(7R,9aR)-7-benzyl-2-(3-fluorobenzoyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 11887341
N-[(3S,8S,9aS)-3-ethyl-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide
CID 11867119
N-[(7S,8aS)-2-(3-methylsulfanylphenyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-thiophen-2-ylacetamide
CID 7049026
N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-methylbenzamide
CID 56858419
(7S,9aR)-2-[4-(dimethylamino)benzoyl]-7-(thiophen-2-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 7051957

Frequently Asked Questions

What is the IUPAC name of N-[1,4-dioxo-3-(thiophen-2-ylmethyl)-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-3-fluorobenzamide?
The IUPAC name of N-[1,4-dioxo-3-(thiophen-2-ylmethyl)-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-3-fluorobenzamide (CID 3771684) is N-[1,4-dioxo-3-(thiophen-2-ylmethyl)-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[1,4-dioxo-3-(thiophen-2-ylmethyl)-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-3-fluorobenzamide?
The canonical SMILES for N-[1,4-dioxo-3-(thiophen-2-ylmethyl)-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-3-fluorobenzamide is O=C(NC1CCN2C(=O)C(Cc3cccs3)NC(=O)C2C1)c1cccc(F)c1.
What is the InChIKey of N-[1,4-dioxo-3-(thiophen-2-ylmethyl)-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-3-fluorobenzamide?
The InChIKey is LQZZERGVTIKFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c21-13-4-1-3-12(9-13)18(25)22-14-6-7-24-17(10-14)19(26)23-16(20(24)27)11-15-5-2-8-28-15/h1-5,8-9,14,16-17H,6-7,10-11H2,(H,22,25)(H,23,26).
What are the key properties of N-[1,4-dioxo-3-(thiophen-2-ylmethyl)-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-3-fluorobenzamide?
N-[1,4-dioxo-3-(thiophen-2-ylmethyl)-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-3-fluorobenzamide has a molecular weight of 401.46 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-dioxo-3-(thiophen-2-ylmethyl)-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-3-fluorobenzamide is sourced from PubChem (CID 3771684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).