6-fluoro-5-[4-[(6-fluoro-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

C23H26F2N6O2 — CID 169266052

IUPAC6-fluoro-5-[4-[(6-fluoro-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3F)NC(=O)C3CCCN43)CC2)c(F)n1
InChIInChI=1S/C23H26F2N6O2/c1-26-22(32)15-5-7-17(21(25)27-15)30-11-9-29(10-12-30)13-14-4-6-16-20(19(14)24)28-23(33)18-3-2-8-31(16)18/h4-7,18H,2-3,8-13H2,1H3,(H,26,32)(H,28,33)
InChIKeyVNFZDQHVVRYIAE-UHFFFAOYSA-N
MW456.50 g/mol
LogP1.96
Rot. Bonds4

About 6-fluoro-5-[4-[(6-fluoro-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

6-fluoro-5-[4-[(6-fluoro-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (PubChem CID 169266052) has the molecular formula C23H26F2N6O2 and a molecular weight of 456.50 g/mol. Its IUPAC name is 6-fluoro-5-[4-[(6-fluoro-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-5-[4-[(6-fluoro-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
PubChem CID169266052
Molecular FormulaC23H26F2N6O2
Molecular Weight456.50 g/mol
Exact Mass456.21
IUPAC Name6-fluoro-5-[4-[(6-fluoro-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3F)NC(=O)C3CCCN43)CC2)c(F)n1
InChIInChI=1S/C23H26F2N6O2/c1-26-22(32)15-5-7-17(21(25)27-15)30-11-9-29(10-12-30)13-14-4-6-16-20(19(14)24)28-23(33)18-3-2-8-31(16)18/h4-7,18H,2-3,8-13H2,1H3,(H,26,32)(H,28,33)
InChIKeyVNFZDQHVVRYIAE-UHFFFAOYSA-N
XLogP1.96
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[4-[(6-fluoro-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 6-fluoro-5-[4-[(6-fluoro-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (CID 169266052) is 6-fluoro-5-[4-[(6-fluoro-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 6-fluoro-5-[4-[(6-fluoro-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 6-fluoro-5-[4-[(6-fluoro-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(Cc3ccc4c(c3F)NC(=O)C3CCCN43)CC2)c(F)n1.
What is the InChIKey of 6-fluoro-5-[4-[(6-fluoro-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is VNFZDQHVVRYIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O2/c1-26-22(32)15-5-7-17(21(25)27-15)30-11-9-29(10-12-30)13-14-4-6-16-20(19(14)24)28-23(33)18-3-2-8-31(16)18/h4-7,18H,2-3,8-13H2,1H3,(H,26,32)(H,28,33).
What are the key properties of 6-fluoro-5-[4-[(6-fluoro-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
6-fluoro-5-[4-[(6-fluoro-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 456.50 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[4-[(6-fluoro-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 169266052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).