12-cyclohexyl-2-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5,6-dihydroindolo[1,2-c][3,7]phenanthroline-9-carboxylic acid

C37H34FN3O4 — CID 59664875

About 12-cyclohexyl-2-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5,6-dihydroindolo[1,2-c][3,7]phenanthroline-9-carboxylic acid

12-cyclohexyl-2-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5,6-dihydroindolo[1,2-c][3,7]phenanthroline-9-carboxylic acid (PubChem CID 59664875) has the molecular formula C37H34FN3O4 and a molecular weight of 603.69 g/mol. Its IUPAC name is 12-cyclohexyl-2-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5,6-dihydroindolo[1,2-c][3,7]phenanthroline-9-carboxylic acid.

Molecular Properties

• Compound Name: 12-cyclohexyl-2-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5,6-dihydroindolo[1,2-c][3,7]phenanthroline-9-carboxylic acid
• PubChem CID: 59664875
• Molecular Formula: C37H34FN3O4
• Molecular Weight: 603.69 g/mol
• Exact Mass: 603.25
• IUPAC Name: 12-cyclohexyl-2-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5,6-dihydroindolo[1,2-c][3,7]phenanthroline-9-carboxylic acid
• SMILES: O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)C(C(=O)N1CCOCC1)Cc1c-3ccc2nc(-c3ccccc3F)ccc12
• InChI: InChI=1S/C37H34FN3O4/c38-29-9-5-4-8-26(29)31-14-12-24-28-21-33(36(42)40-16-18-45-19-17-40)41-32-20-23(37(43)44)10-11-27(32)34(22-6-2-1-3-7-22)35(41)25(28)13-15-30(24)39-31/h4-5,8-15,20,22,33H,1-3,6-7,16-19,21H2,(H,43,44)
• InChIKey: LYCFSZWWYKULAO-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.69
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-cyclohexyl-2-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5,6-dihydroindolo[1,2-c][3,7]phenanthroline-9-carboxylic acid?

The IUPAC name of 12-cyclohexyl-2-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5,6-dihydroindolo[1,2-c][3,7]phenanthroline-9-carboxylic acid (CID 59664875) is 12-cyclohexyl-2-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5,6-dihydroindolo[1,2-c][3,7]phenanthroline-9-carboxylic acid.

What is the SMILES notation for 12-cyclohexyl-2-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5,6-dihydroindolo[1,2-c][3,7]phenanthroline-9-carboxylic acid?

The canonical SMILES for 12-cyclohexyl-2-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5,6-dihydroindolo[1,2-c][3,7]phenanthroline-9-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)C(C(=O)N1CCOCC1)Cc1c-3ccc2nc(-c3ccccc3F)ccc12.

What is the InChIKey of 12-cyclohexyl-2-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5,6-dihydroindolo[1,2-c][3,7]phenanthroline-9-carboxylic acid?

The InChIKey is LYCFSZWWYKULAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34FN3O4/c38-29-9-5-4-8-26(29)31-14-12-24-28-21-33(36(42)40-16-18-45-19-17-40)41-32-20-23(37(43)44)10-11-27(32)34(22-6-2-1-3-7-22)35(41)25(28)13-15-30(24)39-31/h4-5,8-15,20,22,33H,1-3,6-7,16-19,21H2,(H,43,44).

What are the key properties of 12-cyclohexyl-2-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5,6-dihydroindolo[1,2-c][3,7]phenanthroline-9-carboxylic acid?

12-cyclohexyl-2-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5,6-dihydroindolo[1,2-c][3,7]phenanthroline-9-carboxylic acid has a molecular weight of 603.69 g/mol, XLogP of 7.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-cyclohexyl-2-(2-fluorophenyl)-6-(morpholine-4-carbonyl)-5,6-dihydroindolo[1,2-c][3,7]phenanthroline-9-carboxylic acid is sourced from PubChem (CID 59664875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).