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

C39H38FN9O6 — CID 162679262

IUPAC4-[[6-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1c(-c2nc3ccc(N4CCN(C(=O)CCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3[nH]2)c(=O)[nH]c2cccc(F)c12
InChIInChI=1S/C39H38FN9O6/c40-23-7-5-9-26-32(23)34(41)33(37(53)45-26)35-43-24-12-11-21(20-27(24)44-35)47-16-18-48(19-17-47)30(51)10-2-1-3-15-42-25-8-4-6-22-31(25)39(55)49(38(22)54)28-13-14-29(50)46-36(28)52/h4-9,11-12,20,28,42H,1-3,10,13-19H2,(H,43,44)(H3,41,45,53)(H,46,50,52)
InChIKeyLOZMISVXTOAAHE-UHFFFAOYSA-N
MW747.79 g/mol
LogP3.52
Rot. Bonds10

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

4-[[6-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 162679262) has the molecular formula C39H38FN9O6 and a molecular weight of 747.79 g/mol. Its IUPAC name is 4-[[6-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[6-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID162679262
Molecular FormulaC39H38FN9O6
Molecular Weight747.79 g/mol
Exact Mass747.29
IUPAC Name4-[[6-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1c(-c2nc3ccc(N4CCN(C(=O)CCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3[nH]2)c(=O)[nH]c2cccc(F)c12
InChIInChI=1S/C39H38FN9O6/c40-23-7-5-9-26-32(23)34(41)33(37(53)45-26)35-43-24-12-11-21(20-27(24)44-35)47-16-18-48(19-17-47)30(51)10-2-1-3-15-42-25-8-4-6-22-31(25)39(55)49(38(22)54)28-13-14-29(50)46-36(28)52/h4-9,11-12,20,28,42H,1-3,10,13-19H2,(H,43,44)(H3,41,45,53)(H,46,50,52)
InChIKeyLOZMISVXTOAAHE-UHFFFAOYSA-N
XLogP3.52
TPSA206.69 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500747.79
LogP ≤ 53.52
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-[[6-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[6-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 162679262) is 4-[[6-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[6-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[6-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1c(-c2nc3ccc(N4CCN(C(=O)CCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3[nH]2)c(=O)[nH]c2cccc(F)c12.
What is the InChIKey of 4-[[6-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is LOZMISVXTOAAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38FN9O6/c40-23-7-5-9-26-32(23)34(41)33(37(53)45-26)35-43-24-12-11-21(20-27(24)44-35)47-16-18-48(19-17-47)30(51)10-2-1-3-15-42-25-8-4-6-22-31(25)39(55)49(38(22)54)28-13-14-29(50)46-36(28)52/h4-9,11-12,20,28,42H,1-3,10,13-19H2,(H,43,44)(H3,41,45,53)(H,46,50,52).
What are the key properties of 4-[[6-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[6-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 747.79 g/mol, XLogP of 3.52, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-[2-(4-amino-5-fluoro-2-oxo-1H-quinolin-3-yl)-3H-benzimidazol-5-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 162679262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).