(2-methoxycarbonylphenyl) (3aR,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

C27H22FNO4 — CID 40927484

About (2-methoxycarbonylphenyl) (3aR,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate

(2-methoxycarbonylphenyl) (3aR,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (PubChem CID 40927484) has the molecular formula C27H22FNO4 and a molecular weight of 443.47 g/mol. Its IUPAC name is (2-methoxycarbonylphenyl) (3aR,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

Molecular Properties

• Compound Name: (2-methoxycarbonylphenyl) (3aR,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
• PubChem CID: 40927484
• Molecular Formula: C27H22FNO4
• Molecular Weight: 443.47 g/mol
• Exact Mass: 443.15
• IUPAC Name: (2-methoxycarbonylphenyl) (3aR,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
• SMILES: COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(F)cc1)N2
• InChI: InChI=1S/C27H22FNO4/c1-32-27(31)21-5-2-3-8-24(21)33-26(30)17-11-14-23-22(15-17)19-6-4-7-20(19)25(29-23)16-9-12-18(28)13-10-16/h2-6,8-15,19-20,25,29H,7H2,1H3/t19-,20-,25+/m1/s1
• InChIKey: DDCRWQPCZQRMBM-FHAGJXEFSA-N
• XLogP: 5.66
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.47
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-methoxycarbonylphenyl) (3aR,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The IUPAC name of (2-methoxycarbonylphenyl) (3aR,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate (CID 40927484) is (2-methoxycarbonylphenyl) (3aR,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate.

What is the SMILES notation for (2-methoxycarbonylphenyl) (3aR,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The canonical SMILES for (2-methoxycarbonylphenyl) (3aR,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is COC(=O)c1ccccc1OC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(F)cc1)N2.

What is the InChIKey of (2-methoxycarbonylphenyl) (3aR,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

The InChIKey is DDCRWQPCZQRMBM-FHAGJXEFSA-N. The full InChI is InChI=1S/C27H22FNO4/c1-32-27(31)21-5-2-3-8-24(21)33-26(30)17-11-14-23-22(15-17)19-6-4-7-20(19)25(29-23)16-9-12-18(28)13-10-16/h2-6,8-15,19-20,25,29H,7H2,1H3/t19-,20-,25+/m1/s1.

What are the key properties of (2-methoxycarbonylphenyl) (3aR,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate?

(2-methoxycarbonylphenyl) (3aR,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate has a molecular weight of 443.47 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxycarbonylphenyl) (3aR,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate is sourced from PubChem (CID 40927484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).