7-[[(3E)-3-[(2,3-difluoro-4-methylphenyl)methylidene]pyrrolidin-1-yl]methyl]-8-fluoro-3-methyl-1H-quinoxalin-2-one;N-methylformamide

About 7-[[(3E)-3-[(2,3-difluoro-4-methylphenyl)methylidene]pyrrolidin-1-yl]methyl]-8-fluoro-3-methyl-1H-quinoxalin-2-one;N-methylformamide

7-[[(3E)-3-[(2,3-difluoro-4-methylphenyl)methylidene]pyrrolidin-1-yl]methyl]-8-fluoro-3-methyl-1H-quinoxalin-2-one;N-methylformamide (PubChem CID 178063377) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is 7-[[(3E)-3-[(2,3-difluoro-4-methylphenyl)methylidene]pyrrolidin-1-yl]methyl]-8-fluoro-3-methyl-1H-quinoxalin-2-one;N-methylformamide.

Molecular Properties

Compound Name	7-[[(3E)-3-[(2,3-difluoro-4-methylphenyl)methylidene]pyrrolidin-1-yl]methyl]-8-fluoro-3-methyl-1H-quinoxalin-2-one;N-methylformamide
PubChem CID	178063377
Molecular Formula	C24H25F3N4O2
Molecular Weight	458.48 g/mol
Exact Mass	458.19
IUPAC Name	7-[[(3E)-3-[(2,3-difluoro-4-methylphenyl)methylidene]pyrrolidin-1-yl]methyl]-8-fluoro-3-methyl-1H-quinoxalin-2-one;N-methylformamide
SMILES	CNC=O.Cc1ccc(/C=C2\CCN(Cc3ccc4nc(C)c(=O)[nH]c4c3F)C2)c(F)c1F
InChI	InChI=1S/C22H20F3N3O.C2H5NO/c1-12-3-4-15(19(24)18(12)23)9-14-7-8-28(10-14)11-16-5-6-17-21(20(16)25)27-22(29)13(2)26-17;1-3-2-4/h3-6,9H,7-8,10-11H2,1-2H3,(H,27,29);2H,1H3,(H,3,4)/b14-9+;
InChIKey	IHXMGWMQYBZWCR-KYIGKLDSSA-N
XLogP	3.61
TPSA	78.09 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.48
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-[[(3E)-3-[(2,3-difluoro-4-methylphenyl)methylidene]pyrrolidin-1-yl]methyl]-8-fluoro-3-methyl-1H-quinoxalin-2-one;N-methylformamide?

The IUPAC name of 7-[[(3E)-3-[(2,3-difluoro-4-methylphenyl)methylidene]pyrrolidin-1-yl]methyl]-8-fluoro-3-methyl-1H-quinoxalin-2-one;N-methylformamide (CID 178063377) is 7-[[(3E)-3-[(2,3-difluoro-4-methylphenyl)methylidene]pyrrolidin-1-yl]methyl]-8-fluoro-3-methyl-1H-quinoxalin-2-one;N-methylformamide.

What is the SMILES notation for 7-[[(3E)-3-[(2,3-difluoro-4-methylphenyl)methylidene]pyrrolidin-1-yl]methyl]-8-fluoro-3-methyl-1H-quinoxalin-2-one;N-methylformamide?

The canonical SMILES for 7-[[(3E)-3-[(2,3-difluoro-4-methylphenyl)methylidene]pyrrolidin-1-yl]methyl]-8-fluoro-3-methyl-1H-quinoxalin-2-one;N-methylformamide is CNC=O.Cc1ccc(/C=C2\CCN(Cc3ccc4nc(C)c(=O)[nH]c4c3F)C2)c(F)c1F.

What is the InChIKey of 7-[[(3E)-3-[(2,3-difluoro-4-methylphenyl)methylidene]pyrrolidin-1-yl]methyl]-8-fluoro-3-methyl-1H-quinoxalin-2-one;N-methylformamide?

The InChIKey is IHXMGWMQYBZWCR-KYIGKLDSSA-N. The full InChI is InChI=1S/C22H20F3N3O.C2H5NO/c1-12-3-4-15(19(24)18(12)23)9-14-7-8-28(10-14)11-16-5-6-17-21(20(16)25)27-22(29)13(2)26-17;1-3-2-4/h3-6,9H,7-8,10-11H2,1-2H3,(H,27,29);2H,1H3,(H,3,4)/b14-9+;.

What are the key properties of 7-[[(3E)-3-[(2,3-difluoro-4-methylphenyl)methylidene]pyrrolidin-1-yl]methyl]-8-fluoro-3-methyl-1H-quinoxalin-2-one;N-methylformamide?

7-[[(3E)-3-[(2,3-difluoro-4-methylphenyl)methylidene]pyrrolidin-1-yl]methyl]-8-fluoro-3-methyl-1H-quinoxalin-2-one;N-methylformamide has a molecular weight of 458.48 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(3E)-3-[(2,3-difluoro-4-methylphenyl)methylidene]pyrrolidin-1-yl]methyl]-8-fluoro-3-methyl-1H-quinoxalin-2-one;N-methylformamide is sourced from PubChem (CID 178063377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).