2-(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide

C27H23FN4O4 — CID 50757128

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCC1(C(=O)NCc2ccc(F)cc2)Cn2c(nc3ccccc32)C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C27H23FN4O4/c1-27(26(34)29-13-17-6-9-19(28)10-7-17)15-31-21-5-3-2-4-20(21)30-24(31)25(33)32(27)14-18-8-11-22-23(12-18)36-16-35-22/h2-12H,13-16H2,1H3,(H,29,34)
InChIKeyFNUPUHIIDBPRKM-UHFFFAOYSA-N
MW486.50 g/mol
LogP3.64
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide

2-(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 50757128) has the molecular formula C27H23FN4O4 and a molecular weight of 486.50 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
PubChem CID50757128
Molecular FormulaC27H23FN4O4
Molecular Weight486.50 g/mol
Exact Mass486.17
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCC1(C(=O)NCc2ccc(F)cc2)Cn2c(nc3ccccc32)C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C27H23FN4O4/c1-27(26(34)29-13-17-6-9-19(28)10-7-17)15-31-21-5-3-2-4-20(21)30-24(31)25(33)32(27)14-18-8-11-22-23(12-18)36-16-35-22/h2-12H,13-16H2,1H3,(H,29,34)
InChIKeyFNUPUHIIDBPRKM-UHFFFAOYSA-N
XLogP3.64
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (CID 50757128) is 2-(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is CC1(C(=O)NCc2ccc(F)cc2)Cn2c(nc3ccccc32)C(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is FNUPUHIIDBPRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O4/c1-27(26(34)29-13-17-6-9-19(28)10-7-17)15-31-21-5-3-2-4-20(21)30-24(31)25(33)32(27)14-18-8-11-22-23(12-18)36-16-35-22/h2-12H,13-16H2,1H3,(H,29,34).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
2-(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 486.50 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-N-[(4-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 50757128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).