(4-fluorophenyl) (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate

C23H21FN4O4 — CID 56859830

IUPAC(4-fluorophenyl) (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
SMILESO=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCN(C(=O)Oc3ccc(F)cc3)C[C@H]12
InChIInChI=1S/C23H21FN4O4/c24-15-5-7-16(8-6-15)32-23(31)27-9-10-28-20(13-27)21(29)26-19(22(28)30)11-14-12-25-18-4-2-1-3-17(14)18/h1-8,12,19-20,25H,9-11,13H2,(H,26,29)/t19-,20+/m0/s1
InChIKeyWQQWHPZAZIOYLA-VQTJNVASSA-N
MW436.44 g/mol
LogP2.06
Rot. Bonds3

About (4-fluorophenyl) (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate

(4-fluorophenyl) (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate (PubChem CID 56859830) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is (4-fluorophenyl) (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
PubChem CID56859830
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Name(4-fluorophenyl) (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
SMILESO=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCN(C(=O)Oc3ccc(F)cc3)C[C@H]12
InChIInChI=1S/C23H21FN4O4/c24-15-5-7-16(8-6-15)32-23(31)27-9-10-28-20(13-27)21(29)26-19(22(28)30)11-14-12-25-18-4-2-1-3-17(14)18/h1-8,12,19-20,25H,9-11,13H2,(H,26,29)/t19-,20+/m0/s1
InChIKeyWQQWHPZAZIOYLA-VQTJNVASSA-N
XLogP2.06
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4-fluorophenyl) (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate with MolForge

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Related Compounds

(7R,9aS)-7-(1H-indol-3-ylmethyl)-2-(pyridine-3-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 172884914
(7S,9aS)-7-(1H-indol-3-ylmethyl)-2-(pyridine-3-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 11885862
(4-chlorophenyl) (7S,9aR)-6,9-dioxo-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56852261
naphthalen-1-yl (7S,9aR)-7-(1H-imidazol-5-ylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56851934
(7S,9aR)-7-(1H-indol-3-ylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56855609
9-benzyl-6-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 75051676
(5R)-3-[2-(4-fluorophenoxy)ethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
CID 2100381
3-[3-(4-fluorophenoxy)propyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
CID 17434228
benzyl (7S,9aR)-7-benzyl-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 56856547
N-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56858510
2-hydroxy-N-[3-(1H-indol-3-ylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-phenylacetamide
CID 3854322
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of (4-fluorophenyl) (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate (CID 56859830) is (4-fluorophenyl) (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for (4-fluorophenyl) (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for (4-fluorophenyl) (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate is O=C1N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCN(C(=O)Oc3ccc(F)cc3)C[C@H]12.
What is the InChIKey of (4-fluorophenyl) (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The InChIKey is WQQWHPZAZIOYLA-VQTJNVASSA-N. The full InChI is InChI=1S/C23H21FN4O4/c24-15-5-7-16(8-6-15)32-23(31)27-9-10-28-20(13-27)21(29)26-19(22(28)30)11-14-12-25-18-4-2-1-3-17(14)18/h1-8,12,19-20,25H,9-11,13H2,(H,26,29)/t19-,20+/m0/s1.
What are the key properties of (4-fluorophenyl) (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate?
(4-fluorophenyl) (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate has a molecular weight of 436.44 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) (7S,9aR)-7-(1H-indol-3-ylmethyl)-6,9-dioxo-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 56859830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).