8-cyclohexyl-2-[3-fluoro-2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one

C21H22FN7O — CID 66603686

IUPAC8-cyclohexyl-2-[3-fluoro-2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one
SMILESCc1c(-c2cnc3c(n2)N(C2CCCCC2)CC(=O)N3)ccc(-c2ncn[nH]2)c1F
InChIInChI=1S/C21H22FN7O/c1-12-14(7-8-15(18(12)22)19-24-11-25-28-19)16-9-23-20-21(26-16)29(10-17(30)27-20)13-5-3-2-4-6-13/h7-9,11,13H,2-6,10H2,1H3,(H,23,27,30)(H,24,25,28)
InChIKeyXJWQTHPFUBNBJE-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.47
Rot. Bonds3

About 8-cyclohexyl-2-[3-fluoro-2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one

8-cyclohexyl-2-[3-fluoro-2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one (PubChem CID 66603686) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is 8-cyclohexyl-2-[3-fluoro-2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one.

Molecular Properties

Compound Name8-cyclohexyl-2-[3-fluoro-2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one
PubChem CID66603686
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name8-cyclohexyl-2-[3-fluoro-2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one
SMILESCc1c(-c2cnc3c(n2)N(C2CCCCC2)CC(=O)N3)ccc(-c2ncn[nH]2)c1F
InChIInChI=1S/C21H22FN7O/c1-12-14(7-8-15(18(12)22)19-24-11-25-28-19)16-9-23-20-21(26-16)29(10-17(30)27-20)13-5-3-2-4-6-13/h7-9,11,13H,2-6,10H2,1H3,(H,23,27,30)(H,24,25,28)
InChIKeyXJWQTHPFUBNBJE-UHFFFAOYSA-N
XLogP3.47
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-cyclohexyl-2-[3-fluoro-2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one?
The IUPAC name of 8-cyclohexyl-2-[3-fluoro-2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one (CID 66603686) is 8-cyclohexyl-2-[3-fluoro-2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one.
What is the SMILES notation for 8-cyclohexyl-2-[3-fluoro-2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one?
The canonical SMILES for 8-cyclohexyl-2-[3-fluoro-2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one is Cc1c(-c2cnc3c(n2)N(C2CCCCC2)CC(=O)N3)ccc(-c2ncn[nH]2)c1F.
What is the InChIKey of 8-cyclohexyl-2-[3-fluoro-2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one?
The InChIKey is XJWQTHPFUBNBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-12-14(7-8-15(18(12)22)19-24-11-25-28-19)16-9-23-20-21(26-16)29(10-17(30)27-20)13-5-3-2-4-6-13/h7-9,11,13H,2-6,10H2,1H3,(H,23,27,30)(H,24,25,28).
What are the key properties of 8-cyclohexyl-2-[3-fluoro-2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one?
8-cyclohexyl-2-[3-fluoro-2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one has a molecular weight of 407.45 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexyl-2-[3-fluoro-2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one is sourced from PubChem (CID 66603686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).