5-chloro-4-[7-ethyl-4-fluoro-5-[(4-methyloxan-4-yl)methylimino]cyclohepta-1,3-dien-1-yl]pyridin-2-amine

C21H27ClFN3O — CID 123794405

About 5-chloro-4-[7-ethyl-4-fluoro-5-[(4-methyloxan-4-yl)methylimino]cyclohepta-1,3-dien-1-yl]pyridin-2-amine

5-chloro-4-[7-ethyl-4-fluoro-5-[(4-methyloxan-4-yl)methylimino]cyclohepta-1,3-dien-1-yl]pyridin-2-amine (PubChem CID 123794405) has the molecular formula C21H27ClFN3O and a molecular weight of 391.92 g/mol. Its IUPAC name is 5-chloro-4-[7-ethyl-4-fluoro-5-[(4-methyloxan-4-yl)methylimino]cyclohepta-1,3-dien-1-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-chloro-4-[7-ethyl-4-fluoro-5-[(4-methyloxan-4-yl)methylimino]cyclohepta-1,3-dien-1-yl]pyridin-2-amine
• PubChem CID: 123794405
• Molecular Formula: C21H27ClFN3O
• Molecular Weight: 391.92 g/mol
• Exact Mass: 391.18
• IUPAC Name: 5-chloro-4-[7-ethyl-4-fluoro-5-[(4-methyloxan-4-yl)methylimino]cyclohepta-1,3-dien-1-yl]pyridin-2-amine
• SMILES: CCC1C/C(=N\CC2(C)CCOCC2)C(F)=CC=C1c1cc(N)ncc1Cl
• InChI: InChI=1S/C21H27ClFN3O/c1-3-14-10-19(26-13-21(2)6-8-27-9-7-21)18(23)5-4-15(14)16-11-20(24)25-12-17(16)22/h4-5,11-12,14H,3,6-10,13H2,1-2H3,(H2,24,25)/b26-19+
• InChIKey: VQKFJZXIHFQHLD-LGUFXXKBSA-N
• XLogP: 5.24
• TPSA: 60.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.92
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[7-ethyl-4-fluoro-5-[(4-methyloxan-4-yl)methylimino]cyclohepta-1,3-dien-1-yl]pyridin-2-amine?

The IUPAC name of 5-chloro-4-[7-ethyl-4-fluoro-5-[(4-methyloxan-4-yl)methylimino]cyclohepta-1,3-dien-1-yl]pyridin-2-amine (CID 123794405) is 5-chloro-4-[7-ethyl-4-fluoro-5-[(4-methyloxan-4-yl)methylimino]cyclohepta-1,3-dien-1-yl]pyridin-2-amine.

What is the SMILES notation for 5-chloro-4-[7-ethyl-4-fluoro-5-[(4-methyloxan-4-yl)methylimino]cyclohepta-1,3-dien-1-yl]pyridin-2-amine?

The canonical SMILES for 5-chloro-4-[7-ethyl-4-fluoro-5-[(4-methyloxan-4-yl)methylimino]cyclohepta-1,3-dien-1-yl]pyridin-2-amine is CCC1C/C(=N\CC2(C)CCOCC2)C(F)=CC=C1c1cc(N)ncc1Cl.

What is the InChIKey of 5-chloro-4-[7-ethyl-4-fluoro-5-[(4-methyloxan-4-yl)methylimino]cyclohepta-1,3-dien-1-yl]pyridin-2-amine?

The InChIKey is VQKFJZXIHFQHLD-LGUFXXKBSA-N. The full InChI is InChI=1S/C21H27ClFN3O/c1-3-14-10-19(26-13-21(2)6-8-27-9-7-21)18(23)5-4-15(14)16-11-20(24)25-12-17(16)22/h4-5,11-12,14H,3,6-10,13H2,1-2H3,(H2,24,25)/b26-19+.

What are the key properties of 5-chloro-4-[7-ethyl-4-fluoro-5-[(4-methyloxan-4-yl)methylimino]cyclohepta-1,3-dien-1-yl]pyridin-2-amine?

5-chloro-4-[7-ethyl-4-fluoro-5-[(4-methyloxan-4-yl)methylimino]cyclohepta-1,3-dien-1-yl]pyridin-2-amine has a molecular weight of 391.92 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[7-ethyl-4-fluoro-5-[(4-methyloxan-4-yl)methylimino]cyclohepta-1,3-dien-1-yl]pyridin-2-amine is sourced from PubChem (CID 123794405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).