3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-4-isocyano-1-(6-methoxy-3-pyridinyl)butan-1-one

C26H26FN3O2 — CID 161008356

About 3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-4-isocyano-1-(6-methoxy-3-pyridinyl)butan-1-one

3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-4-isocyano-1-(6-methoxy-3-pyridinyl)butan-1-one (PubChem CID 161008356) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is 3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-4-isocyano-1-(6-methoxy-3-pyridinyl)butan-1-one.

Molecular Properties

• Compound Name: 3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-4-isocyano-1-(6-methoxy-3-pyridinyl)butan-1-one
• PubChem CID: 161008356
• Molecular Formula: C26H26FN3O2
• Molecular Weight: 431.51 g/mol
• Exact Mass: 431.20
• IUPAC Name: 3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-4-isocyano-1-(6-methoxy-3-pyridinyl)butan-1-one
• SMILES: [C-]#[N+]CC(CC(=O)c1ccc(OC)nc1)C1CCC(c2ccnc3ccc(F)cc23)CC1
• InChI: InChI=1S/C26H26FN3O2/c1-28-15-20(13-25(31)19-7-10-26(32-2)30-16-19)17-3-5-18(6-4-17)22-11-12-29-24-9-8-21(27)14-23(22)24/h7-12,14,16-18,20H,3-6,13,15H2,2H3
• InChIKey: TWUMSQWFFXEUPU-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 56.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.51
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-4-isocyano-1-(6-methoxy-3-pyridinyl)butan-1-one?

The IUPAC name of 3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-4-isocyano-1-(6-methoxy-3-pyridinyl)butan-1-one (CID 161008356) is 3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-4-isocyano-1-(6-methoxy-3-pyridinyl)butan-1-one.

What is the SMILES notation for 3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-4-isocyano-1-(6-methoxy-3-pyridinyl)butan-1-one?

The canonical SMILES for 3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-4-isocyano-1-(6-methoxy-3-pyridinyl)butan-1-one is [C-]#[N+]CC(CC(=O)c1ccc(OC)nc1)C1CCC(c2ccnc3ccc(F)cc23)CC1.

What is the InChIKey of 3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-4-isocyano-1-(6-methoxy-3-pyridinyl)butan-1-one?

The InChIKey is TWUMSQWFFXEUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2/c1-28-15-20(13-25(31)19-7-10-26(32-2)30-16-19)17-3-5-18(6-4-17)22-11-12-29-24-9-8-21(27)14-23(22)24/h7-12,14,16-18,20H,3-6,13,15H2,2H3.

What are the key properties of 3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-4-isocyano-1-(6-methoxy-3-pyridinyl)butan-1-one?

3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-4-isocyano-1-(6-methoxy-3-pyridinyl)butan-1-one has a molecular weight of 431.51 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-4-isocyano-1-(6-methoxy-3-pyridinyl)butan-1-one is sourced from PubChem (CID 161008356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).