(7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

C22H23F2N3O3 — CID 126460253

IUPAC(7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](COCc2ccccc2)C(=O)N2CCN(Cc3ccc(F)c(F)c3)C[C@H]12
InChIInChI=1S/C22H23F2N3O3/c23-17-7-6-16(10-18(17)24)11-26-8-9-27-20(12-26)21(28)25-19(22(27)29)14-30-13-15-4-2-1-3-5-15/h1-7,10,19-20H,8-9,11-14H2,(H,25,28)/t19-,20+/m0/s1
InChIKeyCBMHKTCQPGZTJA-VQTJNVASSA-N
MW415.44 g/mol
LogP1.69
Rot. Bonds6

About (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione

(7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 126460253) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol. Its IUPAC name is (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID126460253
Molecular FormulaC22H23F2N3O3
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC Name(7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
SMILESO=C1N[C@@H](COCc2ccccc2)C(=O)N2CCN(Cc3ccc(F)c(F)c3)C[C@H]12
InChIInChI=1S/C22H23F2N3O3/c23-17-7-6-16(10-18(17)24)11-26-8-9-27-20(12-26)21(28)25-19(22(27)29)14-30-13-15-4-2-1-3-5-15/h1-7,10,19-20H,8-9,11-14H2,(H,25,28)/t19-,20+/m0/s1
InChIKeyCBMHKTCQPGZTJA-VQTJNVASSA-N
XLogP1.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione (CID 126460253) is (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is O=C1N[C@@H](COCc2ccccc2)C(=O)N2CCN(Cc3ccc(F)c(F)c3)C[C@H]12.
What is the InChIKey of (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is CBMHKTCQPGZTJA-VQTJNVASSA-N. The full InChI is InChI=1S/C22H23F2N3O3/c23-17-7-6-16(10-18(17)24)11-26-8-9-27-20(12-26)21(28)25-19(22(27)29)14-30-13-15-4-2-1-3-5-15/h1-7,10,19-20H,8-9,11-14H2,(H,25,28)/t19-,20+/m0/s1.
What are the key properties of (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione?
(7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 415.44 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9aR)-2-[(3,4-difluorophenyl)methyl]-7-(phenylmethoxymethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 126460253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).