4-[[7-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C40H40FN9O6 — CID 164611990

IUPAC4-[[7-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1c(-c2nc3ccc(N4CCN(C(=O)CCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3[nH]2)c(=O)[nH]c2cccc(F)c12
InChIInChI=1S/C40H40FN9O6/c41-24-8-6-10-27-33(24)35(42)34(38(54)46-27)36-44-25-13-12-22(21-28(25)45-36)48-17-19-49(20-18-48)31(52)11-3-1-2-4-16-43-26-9-5-7-23-32(26)40(56)50(39(23)55)29-14-15-30(51)47-37(29)53/h5-10,12-13,21,29,43H,1-4,11,14-20H2,(H,44,45)(H3,42,46,54)(H,47,51,53)
InChIKeyALAYQUJPTDSVQC-UHFFFAOYSA-N
MW761.82 g/mol
LogP3.91
Rot. Bonds11

About 4-[[7-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[7-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 164611990) has the molecular formula C40H40FN9O6 and a molecular weight of 761.82 g/mol. Its IUPAC name is 4-[[7-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[7-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID164611990
Molecular FormulaC40H40FN9O6
Molecular Weight761.82 g/mol
Exact Mass761.31
IUPAC Name4-[[7-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1c(-c2nc3ccc(N4CCN(C(=O)CCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3[nH]2)c(=O)[nH]c2cccc(F)c12
InChIInChI=1S/C40H40FN9O6/c41-24-8-6-10-27-33(24)35(42)34(38(54)46-27)36-44-25-13-12-22(21-28(25)45-36)48-17-19-49(20-18-48)31(52)11-3-1-2-4-16-43-26-9-5-7-23-32(26)40(56)50(39(23)55)29-14-15-30(51)47-37(29)53/h5-10,12-13,21,29,43H,1-4,11,14-20H2,(H,44,45)(H3,42,46,54)(H,47,51,53)
InChIKeyALAYQUJPTDSVQC-UHFFFAOYSA-N
XLogP3.91
TPSA206.69 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500761.82
LogP ≤ 53.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[[7-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[7-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 164611990) is 4-[[7-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[7-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[7-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1c(-c2nc3ccc(N4CCN(C(=O)CCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3[nH]2)c(=O)[nH]c2cccc(F)c12.
What is the InChIKey of 4-[[7-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is ALAYQUJPTDSVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40FN9O6/c41-24-8-6-10-27-33(24)35(42)34(38(54)46-27)36-44-25-13-12-22(21-28(25)45-36)48-17-19-49(20-18-48)31(52)11-3-1-2-4-16-43-26-9-5-7-23-32(26)40(56)50(39(23)55)29-14-15-30(51)47-37(29)53/h5-10,12-13,21,29,43H,1-4,11,14-20H2,(H,44,45)(H3,42,46,54)(H,47,51,53).
What are the key properties of 4-[[7-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[7-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 761.82 g/mol, XLogP of 3.91, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 164611990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).