[7-(6,7-difluoroquinoxalin-2-yl)-1-methyl-2-(2-methylphenyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-ylidene]cyanamide

C23H21F2N7 — CID 90056520

IUPAC[7-(6,7-difluoroquinoxalin-2-yl)-1-methyl-2-(2-methylphenyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-ylidene]cyanamide
SMILESCc1ccccc1N1/C(=N/C#N)N2CCN(c3cnc4cc(F)c(F)cc4n3)CC2C1C
InChIInChI=1S/C23H21F2N7/c1-14-5-3-4-6-20(14)32-15(2)21-12-30(7-8-31(21)23(32)28-13-26)22-11-27-18-9-16(24)17(25)10-19(18)29-22/h3-6,9-11,15,21H,7-8,12H2,1-2H3/b28-23+
InChIKeyGJWGPYOKEAWQKK-WEMUOSSPSA-N
MW433.47 g/mol
LogP3.45
Rot. Bonds2

About [7-(6,7-difluoroquinoxalin-2-yl)-1-methyl-2-(2-methylphenyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-ylidene]cyanamide

[7-(6,7-difluoroquinoxalin-2-yl)-1-methyl-2-(2-methylphenyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-ylidene]cyanamide (PubChem CID 90056520) has the molecular formula C23H21F2N7 and a molecular weight of 433.47 g/mol. Its IUPAC name is [7-(6,7-difluoroquinoxalin-2-yl)-1-methyl-2-(2-methylphenyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-ylidene]cyanamide.

Molecular Properties

Compound Name[7-(6,7-difluoroquinoxalin-2-yl)-1-methyl-2-(2-methylphenyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-ylidene]cyanamide
PubChem CID90056520
Molecular FormulaC23H21F2N7
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name[7-(6,7-difluoroquinoxalin-2-yl)-1-methyl-2-(2-methylphenyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-ylidene]cyanamide
SMILESCc1ccccc1N1/C(=N/C#N)N2CCN(c3cnc4cc(F)c(F)cc4n3)CC2C1C
InChIInChI=1S/C23H21F2N7/c1-14-5-3-4-6-20(14)32-15(2)21-12-30(7-8-31(21)23(32)28-13-26)22-11-27-18-9-16(24)17(25)10-19(18)29-22/h3-6,9-11,15,21H,7-8,12H2,1-2H3/b28-23+
InChIKeyGJWGPYOKEAWQKK-WEMUOSSPSA-N
XLogP3.45
TPSA71.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(6,7-difluoroquinoxalin-2-yl)-1-methyl-2-(2-methylphenyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-ylidene]cyanamide?
The IUPAC name of [7-(6,7-difluoroquinoxalin-2-yl)-1-methyl-2-(2-methylphenyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-ylidene]cyanamide (CID 90056520) is [7-(6,7-difluoroquinoxalin-2-yl)-1-methyl-2-(2-methylphenyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-ylidene]cyanamide.
What is the SMILES notation for [7-(6,7-difluoroquinoxalin-2-yl)-1-methyl-2-(2-methylphenyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-ylidene]cyanamide?
The canonical SMILES for [7-(6,7-difluoroquinoxalin-2-yl)-1-methyl-2-(2-methylphenyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-ylidene]cyanamide is Cc1ccccc1N1/C(=N/C#N)N2CCN(c3cnc4cc(F)c(F)cc4n3)CC2C1C.
What is the InChIKey of [7-(6,7-difluoroquinoxalin-2-yl)-1-methyl-2-(2-methylphenyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-ylidene]cyanamide?
The InChIKey is GJWGPYOKEAWQKK-WEMUOSSPSA-N. The full InChI is InChI=1S/C23H21F2N7/c1-14-5-3-4-6-20(14)32-15(2)21-12-30(7-8-31(21)23(32)28-13-26)22-11-27-18-9-16(24)17(25)10-19(18)29-22/h3-6,9-11,15,21H,7-8,12H2,1-2H3/b28-23+.
What are the key properties of [7-(6,7-difluoroquinoxalin-2-yl)-1-methyl-2-(2-methylphenyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-ylidene]cyanamide?
[7-(6,7-difluoroquinoxalin-2-yl)-1-methyl-2-(2-methylphenyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-ylidene]cyanamide has a molecular weight of 433.47 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(6,7-difluoroquinoxalin-2-yl)-1-methyl-2-(2-methylphenyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-ylidene]cyanamide is sourced from PubChem (CID 90056520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).