1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]-3-(4-fluorophenyl)urea

C25H32FN3O2 — CID 67874752

About 1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]-3-(4-fluorophenyl)urea

1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]-3-(4-fluorophenyl)urea (PubChem CID 67874752) has the molecular formula C25H32FN3O2 and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]-3-(4-fluorophenyl)urea
• PubChem CID: 67874752
• Molecular Formula: C25H32FN3O2
• Molecular Weight: 425.55 g/mol
• Exact Mass: 425.25
• IUPAC Name: 1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]-3-(4-fluorophenyl)urea
• SMILES: C[C@]12C=CC(=O)NC1CC[C@@H]1[C@H]2CC[C@]2(C)C(NC(=O)Nc3ccc(F)cc3)CC[C@@H]12
• InChI: InChI=1S/C25H32FN3O2/c1-24-13-11-19-17(7-9-20-25(19,2)14-12-22(30)28-20)18(24)8-10-21(24)29-23(31)27-16-5-3-15(26)4-6-16/h3-6,12,14,17-21H,7-11,13H2,1-2H3,(H,28,30)(H2,27,29,31)/t17-,18-,19+,20?,21?,24-,25+/m0/s1
• InChIKey: DSIFPYHEYWFQNU-CATRVCOHSA-N
• XLogP: 4.61
• TPSA: 70.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.55
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]-3-(4-fluorophenyl)urea?

The IUPAC name of 1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]-3-(4-fluorophenyl)urea (CID 67874752) is 1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]-3-(4-fluorophenyl)urea.

What is the SMILES notation for 1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]-3-(4-fluorophenyl)urea?

The canonical SMILES for 1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]-3-(4-fluorophenyl)urea is C[C@]12C=CC(=O)NC1CC[C@@H]1[C@H]2CC[C@]2(C)C(NC(=O)Nc3ccc(F)cc3)CC[C@@H]12.

What is the InChIKey of 1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]-3-(4-fluorophenyl)urea?

The InChIKey is DSIFPYHEYWFQNU-CATRVCOHSA-N. The full InChI is InChI=1S/C25H32FN3O2/c1-24-13-11-19-17(7-9-20-25(19,2)14-12-22(30)28-20)18(24)8-10-21(24)29-23(31)27-16-5-3-15(26)4-6-16/h3-6,12,14,17-21H,7-11,13H2,1-2H3,(H,28,30)(H2,27,29,31)/t17-,18-,19+,20?,21?,24-,25+/m0/s1.

What are the key properties of 1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]-3-(4-fluorophenyl)urea?

1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]-3-(4-fluorophenyl)urea has a molecular weight of 425.55 g/mol, XLogP of 4.61, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 67874752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).