6-[4-[5-[[6-(cyclopropylmethoxy)-3-oxo-2-benzofuran-1-ylidene]methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile

C30H25FN4O4 — CID 169219807

About 6-[4-[5-[[6-(cyclopropylmethoxy)-3-oxo-2-benzofuran-1-ylidene]methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[5-[[6-(cyclopropylmethoxy)-3-oxo-2-benzofuran-1-ylidene]methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 169219807) has the molecular formula C30H25FN4O4 and a molecular weight of 524.55 g/mol. Its IUPAC name is 6-[4-[5-[[6-(cyclopropylmethoxy)-3-oxo-2-benzofuran-1-ylidene]methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[5-[[6-(cyclopropylmethoxy)-3-oxo-2-benzofuran-1-ylidene]methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 169219807
• Molecular Formula: C30H25FN4O4
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.19
• IUPAC Name: 6-[4-[5-[[6-(cyclopropylmethoxy)-3-oxo-2-benzofuran-1-ylidene]methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)c3cc(C=C4OC(=O)c5ccc(OCC6CC6)cc54)ccc3F)CC2)nc1
• InChI: InChI=1S/C30H25FN4O4/c31-26-7-3-20(14-27-24-15-22(38-18-19-1-2-19)5-6-23(24)30(37)39-27)13-25(26)29(36)35-11-9-34(10-12-35)28-8-4-21(16-32)17-33-28/h3-8,13-15,17,19H,1-2,9-12,18H2
• InChIKey: OGNIOXXFEIFJEM-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 95.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-[[6-(cyclopropylmethoxy)-3-oxo-2-benzofuran-1-ylidene]methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[5-[[6-(cyclopropylmethoxy)-3-oxo-2-benzofuran-1-ylidene]methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 169219807) is 6-[4-[5-[[6-(cyclopropylmethoxy)-3-oxo-2-benzofuran-1-ylidene]methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[5-[[6-(cyclopropylmethoxy)-3-oxo-2-benzofuran-1-ylidene]methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[5-[[6-(cyclopropylmethoxy)-3-oxo-2-benzofuran-1-ylidene]methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)c3cc(C=C4OC(=O)c5ccc(OCC6CC6)cc54)ccc3F)CC2)nc1.

What is the InChIKey of 6-[4-[5-[[6-(cyclopropylmethoxy)-3-oxo-2-benzofuran-1-ylidene]methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is OGNIOXXFEIFJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN4O4/c31-26-7-3-20(14-27-24-15-22(38-18-19-1-2-19)5-6-23(24)30(37)39-27)13-25(26)29(36)35-11-9-34(10-12-35)28-8-4-21(16-32)17-33-28/h3-8,13-15,17,19H,1-2,9-12,18H2.

What are the key properties of 6-[4-[5-[[6-(cyclopropylmethoxy)-3-oxo-2-benzofuran-1-ylidene]methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[5-[[6-(cyclopropylmethoxy)-3-oxo-2-benzofuran-1-ylidene]methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 524.55 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[5-[[6-(cyclopropylmethoxy)-3-oxo-2-benzofuran-1-ylidene]methyl]-2-fluorobenzoyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 169219807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).