6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-octan-3-ylquinoline-3-carbonitrile

C23H30ClFN4 — CID 175897614

About 6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-octan-3-ylquinoline-3-carbonitrile

6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-octan-3-ylquinoline-3-carbonitrile (PubChem CID 175897614) has the molecular formula C23H30ClFN4 and a molecular weight of 416.97 g/mol. Its IUPAC name is 6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-octan-3-ylquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-octan-3-ylquinoline-3-carbonitrile
• PubChem CID: 175897614
• Molecular Formula: C23H30ClFN4
• Molecular Weight: 416.97 g/mol
• Exact Mass: 416.21
• IUPAC Name: 6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-octan-3-ylquinoline-3-carbonitrile
• SMILES: CCCCCC(CC)c1c(C#N)c(N2CC(N(C)C)C2)nc2c(F)cc(Cl)cc12
• InChI: InChI=1S/C23H30ClFN4/c1-5-7-8-9-15(6-2)21-18-10-16(24)11-20(25)22(18)27-23(19(21)12-26)29-13-17(14-29)28(3)4/h10-11,15,17H,5-9,13-14H2,1-4H3
• InChIKey: WTASBCJGJKCRQL-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 43.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.97
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-octan-3-ylquinoline-3-carbonitrile?

The IUPAC name of 6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-octan-3-ylquinoline-3-carbonitrile (CID 175897614) is 6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-octan-3-ylquinoline-3-carbonitrile.

What is the SMILES notation for 6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-octan-3-ylquinoline-3-carbonitrile?

The canonical SMILES for 6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-octan-3-ylquinoline-3-carbonitrile is CCCCCC(CC)c1c(C#N)c(N2CC(N(C)C)C2)nc2c(F)cc(Cl)cc12.

What is the InChIKey of 6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-octan-3-ylquinoline-3-carbonitrile?

The InChIKey is WTASBCJGJKCRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClFN4/c1-5-7-8-9-15(6-2)21-18-10-16(24)11-20(25)22(18)27-23(19(21)12-26)29-13-17(14-29)28(3)4/h10-11,15,17H,5-9,13-14H2,1-4H3.

What are the key properties of 6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-octan-3-ylquinoline-3-carbonitrile?

6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-octan-3-ylquinoline-3-carbonitrile has a molecular weight of 416.97 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-octan-3-ylquinoline-3-carbonitrile is sourced from PubChem (CID 175897614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).