2,3-diethoxy-13-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

C32H34FN3O4 — CID 15995284

IUPAC2,3-diethoxy-13-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESCCOc1cc2c(cc1OCC)C1C(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C32H34FN3O4/c1-3-39-27-19-21-13-14-36-30(26(21)20-28(27)40-4-2)29(24-7-5-6-8-25(24)31(36)37)32(38)35-17-15-34(16-18-35)23-11-9-22(33)10-12-23/h5-12,19-20,29-30H,3-4,13-18H2,1-2H3
InChIKeyKUPDZTTUVXINFO-UHFFFAOYSA-N
MW543.64 g/mol
LogP4.81
Rot. Bonds6

About 2,3-diethoxy-13-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

2,3-diethoxy-13-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (PubChem CID 15995284) has the molecular formula C32H34FN3O4 and a molecular weight of 543.64 g/mol. Its IUPAC name is 2,3-diethoxy-13-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.

Molecular Properties

Compound Name2,3-diethoxy-13-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
PubChem CID15995284
Molecular FormulaC32H34FN3O4
Molecular Weight543.64 g/mol
Exact Mass543.25
IUPAC Name2,3-diethoxy-13-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESCCOc1cc2c(cc1OCC)C1C(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3C(=O)N1CC2
InChIInChI=1S/C32H34FN3O4/c1-3-39-27-19-21-13-14-36-30(26(21)20-28(27)40-4-2)29(24-7-5-6-8-25(24)31(36)37)32(38)35-17-15-34(16-18-35)23-11-9-22(33)10-12-23/h5-12,19-20,29-30H,3-4,13-18H2,1-2H3
InChIKeyKUPDZTTUVXINFO-UHFFFAOYSA-N
XLogP4.81
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.64
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,3-diethoxy-13-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 9917447
CID 9917447
CID 155539377
CID 155539377
CID 4371557
CID 4371557
CID 10076575
CID 10076575
CID 10482708
CID 10482708
CID 16195355
CID 16195355
CID 135339838
CID 135339838
CID 135339869
CID 135339869
CID 2871508
CID 2871508
CID 2871784
CID 2871784
CID 3235953
CID 3235953
CID 3238640
CID 3238640

Frequently Asked Questions

What is the IUPAC name of 2,3-diethoxy-13-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The IUPAC name of 2,3-diethoxy-13-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (CID 15995284) is 2,3-diethoxy-13-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.
What is the SMILES notation for 2,3-diethoxy-13-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The canonical SMILES for 2,3-diethoxy-13-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is CCOc1cc2c(cc1OCC)C1C(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3C(=O)N1CC2.
What is the InChIKey of 2,3-diethoxy-13-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The InChIKey is KUPDZTTUVXINFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O4/c1-3-39-27-19-21-13-14-36-30(26(21)20-28(27)40-4-2)29(24-7-5-6-8-25(24)31(36)37)32(38)35-17-15-34(16-18-35)23-11-9-22(33)10-12-23/h5-12,19-20,29-30H,3-4,13-18H2,1-2H3.
What are the key properties of 2,3-diethoxy-13-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
2,3-diethoxy-13-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one has a molecular weight of 543.64 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethoxy-13-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is sourced from PubChem (CID 15995284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).