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

C24H26FN3O4S — CID 7051109

IUPACN-[(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
SMILESCOc1cc(SC)ccc1C(=O)N[C@H]1CCN2C(=O)[C@H](Cc3ccc(F)cc3)NC(=O)[C@@H]2C1
InChIInChI=1S/C24H26FN3O4S/c1-32-21-13-17(33-2)7-8-18(21)22(29)26-16-9-10-28-20(12-16)23(30)27-19(24(28)31)11-14-3-5-15(25)6-4-14/h3-8,13,16,19-20H,9-12H2,1-2H3,(H,26,29)(H,27,30)/t16-,19-,20-/m0/s1
InChIKeyUOTWSSSWMNARGG-VDGAXYAQSA-N
MW471.55 g/mol
LogP2.39
Rot. Bonds6

About 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

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 (PubChem CID 7051109) has the molecular formula C24H26FN3O4S and a molecular weight of 471.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID7051109
Molecular FormulaC24H26FN3O4S
Molecular Weight471.55 g/mol
Exact Mass471.16
IUPAC NameN-[(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
SMILESCOc1cc(SC)ccc1C(=O)N[C@H]1CCN2C(=O)[C@H](Cc3ccc(F)cc3)NC(=O)[C@@H]2C1
InChIInChI=1S/C24H26FN3O4S/c1-32-21-13-17(33-2)7-8-18(21)22(29)26-16-9-10-28-20(12-16)23(30)27-19(24(28)31)11-14-3-5-15(25)6-4-14/h3-8,13,16,19-20H,9-12H2,1-2H3,(H,26,29)(H,27,30)/t16-,19-,20-/m0/s1
InChIKeyUOTWSSSWMNARGG-VDGAXYAQSA-N
XLogP2.39
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[(3R,8S,9aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide
CID 7051137
N-[(7S,8aS)-1,3-dioxo-2-[3-(trifluoromethyl)phenyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-2-methoxy-4-methylsulfanylbenzamide
CID 7050337
(2S)-N-[(3S,8R,9aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-hydroxypropanamide
CID 162806851
2-[2-[[(3R,8S,9aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]amino]-2-oxoethoxy]acetic acid
CID 163165483
1-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(5-fluoro-2-methylphenyl)urea
CID 56859189
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
(3S,8S,9aR)-8-hydroxy-3-[(4-methoxyphenyl)methyl]-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazine-1,4-dione
CID 139825979
N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,3-difluorobenzamide
CID 56855636
N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56853680
N-cyclopropyl-4-fluoro-2-methoxybenzamide
CID 162421278
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(SC)ccc1C(=O)N[C@H]1CCN2C(=O)[C@H](Cc3ccc(F)cc3)NC(=O)[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is UOTWSSSWMNARGG-VDGAXYAQSA-N. The full InChI is InChI=1S/C24H26FN3O4S/c1-32-21-13-17(33-2)7-8-18(21)22(29)26-16-9-10-28-20(12-16)23(30)27-19(24(28)31)11-14-3-5-15(25)6-4-14/h3-8,13,16,19-20H,9-12H2,1-2H3,(H,26,29)(H,27,30)/t16-,19-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 471.55 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7051109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).