(3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C19H15BrClNO2 — CID 27664371

About (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 27664371) has the molecular formula C19H15BrClNO2 and a molecular weight of 404.69 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 27664371
• Molecular Formula: C19H15BrClNO2
• Molecular Weight: 404.69 g/mol
• Exact Mass: 403.00
• IUPAC Name: (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: Clc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cc3c(cc1Br)OCO3)N2
• InChI: InChI=1S/C19H15BrClNO2/c20-15-8-18-17(23-9-24-18)7-14(15)19-12-3-1-2-11(12)13-6-10(21)4-5-16(13)22-19/h1-2,4-8,11-12,19,22H,3,9H2/t11-,12+,19-/m0/s1
• InChIKey: ZFMVEDMTPKHEJC-CRTZDJKQSA-N
• XLogP: 5.66
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.69
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 27664371) is (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is Clc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cc3c(cc1Br)OCO3)N2.

What is the InChIKey of (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is ZFMVEDMTPKHEJC-CRTZDJKQSA-N. The full InChI is InChI=1S/C19H15BrClNO2/c20-15-8-18-17(23-9-24-18)7-14(15)19-12-3-1-2-11(12)13-6-10(21)4-5-16(13)22-19/h1-2,4-8,11-12,19,22H,3,9H2/t11-,12+,19-/m0/s1.

What are the key properties of (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 404.69 g/mol, XLogP of 5.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 27664371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).