(3Z)-2-fluoropenta-1,3-diene;4-(3-fluorophenyl)sulfanyloxy-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

C31H33F2NO4S — CID 145042781

About (3Z)-2-fluoropenta-1,3-diene;4-(3-fluorophenyl)sulfanyloxy-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

(3Z)-2-fluoropenta-1,3-diene;4-(3-fluorophenyl)sulfanyloxy-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline (PubChem CID 145042781) has the molecular formula C31H33F2NO4S and a molecular weight of 553.67 g/mol. Its IUPAC name is (3Z)-2-fluoropenta-1,3-diene;4-(3-fluorophenyl)sulfanyloxy-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline.

Molecular Properties

• Compound Name: (3Z)-2-fluoropenta-1,3-diene;4-(3-fluorophenyl)sulfanyloxy-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
• PubChem CID: 145042781
• Molecular Formula: C31H33F2NO4S
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.21
• IUPAC Name: (3Z)-2-fluoropenta-1,3-diene;4-(3-fluorophenyl)sulfanyloxy-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
• SMILES: C=C(F)/C=C\C.COc1cc2c(cc1OC)CN1CCc3c(ccc(OC)c3OSc3cccc(F)c3)C1C2
• InChI: InChI=1S/C26H26FNO4S.C5H7F/c1-29-23-8-7-20-21(26(23)32-33-19-6-4-5-18(27)14-19)9-10-28-15-17-13-25(31-3)24(30-2)12-16(17)11-22(20)28;1-3-4-5(2)6/h4-8,12-14,22H,9-11,15H2,1-3H3;3-4H,2H2,1H3/b;4-3-
• InChIKey: VQCYJBLHCTZRSR-QGAMPUOQSA-N
• XLogP: 7.64
• TPSA: 40.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-2-fluoropenta-1,3-diene;4-(3-fluorophenyl)sulfanyloxy-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?

The IUPAC name of (3Z)-2-fluoropenta-1,3-diene;4-(3-fluorophenyl)sulfanyloxy-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline (CID 145042781) is (3Z)-2-fluoropenta-1,3-diene;4-(3-fluorophenyl)sulfanyloxy-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline.

What is the SMILES notation for (3Z)-2-fluoropenta-1,3-diene;4-(3-fluorophenyl)sulfanyloxy-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?

The canonical SMILES for (3Z)-2-fluoropenta-1,3-diene;4-(3-fluorophenyl)sulfanyloxy-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline is C=C(F)/C=C\C.COc1cc2c(cc1OC)CN1CCc3c(ccc(OC)c3OSc3cccc(F)c3)C1C2.

What is the InChIKey of (3Z)-2-fluoropenta-1,3-diene;4-(3-fluorophenyl)sulfanyloxy-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?

The InChIKey is VQCYJBLHCTZRSR-QGAMPUOQSA-N. The full InChI is InChI=1S/C26H26FNO4S.C5H7F/c1-29-23-8-7-20-21(26(23)32-33-19-6-4-5-18(27)14-19)9-10-28-15-17-13-25(31-3)24(30-2)12-16(17)11-22(20)28;1-3-4-5(2)6/h4-8,12-14,22H,9-11,15H2,1-3H3;3-4H,2H2,1H3/b;4-3-.

What are the key properties of (3Z)-2-fluoropenta-1,3-diene;4-(3-fluorophenyl)sulfanyloxy-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?

(3Z)-2-fluoropenta-1,3-diene;4-(3-fluorophenyl)sulfanyloxy-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline has a molecular weight of 553.67 g/mol, XLogP of 7.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-2-fluoropenta-1,3-diene;4-(3-fluorophenyl)sulfanyloxy-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline is sourced from PubChem (CID 145042781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).