4-[difluoro-[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride

C25H28ClF2N5O2 — CID 21250325

IUPAC4-[difluoro-[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C(F)(F)c2nc3cc(C(C)(C)C(=O)N4CCCC4)ccc3n(C)c2=O)cc1
InChIInChI=1S/C25H27F2N5O2.ClH/c1-24(2,23(34)32-12-4-5-13-32)17-10-11-19-18(14-17)30-20(22(33)31(19)3)25(26,27)16-8-6-15(7-9-16)21(28)29;/h6-11,14H,4-5,12-13H2,1-3H3,(H3,28,29);1H
InChIKeyYHUHBESENYRUQJ-UHFFFAOYSA-N
MW503.98 g/mol
LogP3.68
Rot. Bonds5

About 4-[difluoro-[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride

4-[difluoro-[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride (PubChem CID 21250325) has the molecular formula C25H28ClF2N5O2 and a molecular weight of 503.98 g/mol. Its IUPAC name is 4-[difluoro-[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[difluoro-[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride
PubChem CID21250325
Molecular FormulaC25H28ClF2N5O2
Molecular Weight503.98 g/mol
Exact Mass503.19
IUPAC Name4-[difluoro-[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C(F)(F)c2nc3cc(C(C)(C)C(=O)N4CCCC4)ccc3n(C)c2=O)cc1
InChIInChI=1S/C25H27F2N5O2.ClH/c1-24(2,23(34)32-12-4-5-13-32)17-10-11-19-18(14-17)30-20(22(33)31(19)3)25(26,27)16-8-6-15(7-9-16)21(28)29;/h6-11,14H,4-5,12-13H2,1-3H3,(H3,28,29);1H
InChIKeyYHUHBESENYRUQJ-UHFFFAOYSA-N
XLogP3.68
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.98
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-[difluoro-[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride (CID 21250325) is 4-[difluoro-[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-[difluoro-[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-[difluoro-[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(C(F)(F)c2nc3cc(C(C)(C)C(=O)N4CCCC4)ccc3n(C)c2=O)cc1.
What is the InChIKey of 4-[difluoro-[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride?
The InChIKey is YHUHBESENYRUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O2.ClH/c1-24(2,23(34)32-12-4-5-13-32)17-10-11-19-18(14-17)30-20(22(33)31(19)3)25(26,27)16-8-6-15(7-9-16)21(28)29;/h6-11,14H,4-5,12-13H2,1-3H3,(H3,28,29);1H.
What are the key properties of 4-[difluoro-[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride?
4-[difluoro-[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride has a molecular weight of 503.98 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro-[4-methyl-7-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 21250325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).