cycloheptyl (4S,4aS)-4-(4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

C24H28FNO3 — CID 6963265

About cycloheptyl (4S,4aS)-4-(4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

cycloheptyl (4S,4aS)-4-(4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (PubChem CID 6963265) has the molecular formula C24H28FNO3 and a molecular weight of 397.49 g/mol. Its IUPAC name is cycloheptyl (4S,4aS)-4-(4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cycloheptyl (4S,4aS)-4-(4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
• PubChem CID: 6963265
• Molecular Formula: C24H28FNO3
• Molecular Weight: 397.49 g/mol
• Exact Mass: 397.21
• IUPAC Name: cycloheptyl (4S,4aS)-4-(4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OC2CCCCCC2)[C@H](c2ccc(F)cc2)[C@@H]2C(=O)CCCC2=N1
• InChI: InChI=1S/C24H28FNO3/c1-15-21(24(28)29-18-7-4-2-3-5-8-18)22(16-11-13-17(25)14-12-16)23-19(26-15)9-6-10-20(23)27/h11-14,18,22-23H,2-10H2,1H3/t22-,23-/m0/s1
• InChIKey: WWBFMVJQIHAWDF-GOTSBHOMSA-N
• XLogP: 5.27
• TPSA: 55.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.49
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of cycloheptyl (4S,4aS)-4-(4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?

The IUPAC name of cycloheptyl (4S,4aS)-4-(4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (CID 6963265) is cycloheptyl (4S,4aS)-4-(4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

What is the SMILES notation for cycloheptyl (4S,4aS)-4-(4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?

The canonical SMILES for cycloheptyl (4S,4aS)-4-(4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is CC1=C(C(=O)OC2CCCCCC2)[C@H](c2ccc(F)cc2)[C@@H]2C(=O)CCCC2=N1.

What is the InChIKey of cycloheptyl (4S,4aS)-4-(4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?

The InChIKey is WWBFMVJQIHAWDF-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H28FNO3/c1-15-21(24(28)29-18-7-4-2-3-5-8-18)22(16-11-13-17(25)14-12-16)23-19(26-15)9-6-10-20(23)27/h11-14,18,22-23H,2-10H2,1H3/t22-,23-/m0/s1.

What are the key properties of cycloheptyl (4S,4aS)-4-(4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?

cycloheptyl (4S,4aS)-4-(4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate has a molecular weight of 397.49 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cycloheptyl (4S,4aS)-4-(4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 6963265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).