(6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methane

C23H30FNO3 — CID 160830593

About (6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methane

(6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methane (PubChem CID 160830593) has the molecular formula C23H30FNO3 and a molecular weight of 387.50 g/mol. Its IUPAC name is (6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methane.

Molecular Properties

• Compound Name: (6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methane
• PubChem CID: 160830593
• Molecular Formula: C23H30FNO3
• Molecular Weight: 387.50 g/mol
• Exact Mass: 387.22
• IUPAC Name: (6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methane
• SMILES: C.CCCN1CCc2cc(OCCCF)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
• InChI: InChI=1S/C22H26FNO3.CH4/c1-2-8-24-9-6-15-11-16(27-10-3-7-23)13-17-20(15)18(24)12-14-4-5-19(25)22(26)21(14)17;/h4-5,11,13,18,25-26H,2-3,6-10,12H2,1H3;1H4/t18-;/m1./s1
• InChIKey: SGTCDVUMQPCLMY-GMUIIQOCSA-N
• XLogP: 5.00
• TPSA: 52.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.50
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methane?

The IUPAC name of (6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methane (CID 160830593) is (6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methane.

What is the SMILES notation for (6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methane?

The canonical SMILES for (6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methane is C.CCCN1CCc2cc(OCCCF)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3.

What is the InChIKey of (6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methane?

The InChIKey is SGTCDVUMQPCLMY-GMUIIQOCSA-N. The full InChI is InChI=1S/C22H26FNO3.CH4/c1-2-8-24-9-6-15-11-16(27-10-3-7-23)13-17-20(15)18(24)12-14-4-5-19(25)22(26)21(14)17;/h4-5,11,13,18,25-26H,2-3,6-10,12H2,1H3;1H4/t18-;/m1./s1.

What are the key properties of (6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methane?

(6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methane has a molecular weight of 387.50 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR)-2-(3-fluoropropoxy)-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methane is sourced from PubChem (CID 160830593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).