lithium;7-[7-[1-[9-[2-[6-chloro-4-[di(ethyl)amino]-8-fluoroquinazolin-7-yl]-3-fluorophenoxy]nonyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]-2-ethenylcycloheptane-1,4-dione;propan-1-one

C52H60ClF3LiN5O5-2 — CID 156653043

IUPAClithium;7-[7-[1-[9-[2-[6-chloro-4-[di(ethyl)amino]-8-fluoroquinazolin-7-yl]-3-fluorophenoxy]nonyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]-2-ethenylcycloheptane-1,4-dione;propan-1-one
SMILESC=CC1CC(=O)CCC(N2Cc3c(cc(F)cc3C3CCN(CCCCCCCCCOc4cccc(F)c4-c4c(Cl)cc5c(N(C[CH2-])C[CH2-])ncnc5c4F)CC3)C2=O)C1=O.CC[C-]=O.[Li+]
InChIInChI=1S/C49H55ClF3N5O4.C3H5O.Li/c1-4-31-25-34(59)17-18-41(47(31)60)58-29-38-35(26-33(51)27-36(38)49(58)61)32-19-22-56(23-20-32)21-12-10-8-7-9-11-13-24-62-42-16-14-15-40(52)44(42)43-39(50)28-37-46(45(43)53)54-30-55-48(37)57(5-2)6-3;1-2-3-4;/h4,14-16,26-28,30-32,41H,1-3,5-13,17-25,29H2;2H2,1H3;/q-2;-1;+1
InChIKeyKWHLGBZTHPWMDR-UHFFFAOYSA-N
MW934.47 g/mol
LogP7.79
Rot. Bonds19

About lithium;7-[7-[1-[9-[2-[6-chloro-4-[di(ethyl)amino]-8-fluoroquinazolin-7-yl]-3-fluorophenoxy]nonyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]-2-ethenylcycloheptane-1,4-dione;propan-1-one

lithium;7-[7-[1-[9-[2-[6-chloro-4-[di(ethyl)amino]-8-fluoroquinazolin-7-yl]-3-fluorophenoxy]nonyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]-2-ethenylcycloheptane-1,4-dione;propan-1-one (PubChem CID 156653043) has the molecular formula C52H60ClF3LiN5O5-2 and a molecular weight of 934.47 g/mol. Its IUPAC name is lithium;7-[7-[1-[9-[2-[6-chloro-4-[di(ethyl)amino]-8-fluoroquinazolin-7-yl]-3-fluorophenoxy]nonyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]-2-ethenylcycloheptane-1,4-dione;propan-1-one.

Molecular Properties

Compound Namelithium;7-[7-[1-[9-[2-[6-chloro-4-[di(ethyl)amino]-8-fluoroquinazolin-7-yl]-3-fluorophenoxy]nonyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]-2-ethenylcycloheptane-1,4-dione;propan-1-one
PubChem CID156653043
Molecular FormulaC52H60ClF3LiN5O5-2
Molecular Weight934.47 g/mol
Exact Mass933.44
IUPAC Namelithium;7-[7-[1-[9-[2-[6-chloro-4-[di(ethyl)amino]-8-fluoroquinazolin-7-yl]-3-fluorophenoxy]nonyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]-2-ethenylcycloheptane-1,4-dione;propan-1-one
SMILESC=CC1CC(=O)CCC(N2Cc3c(cc(F)cc3C3CCN(CCCCCCCCCOc4cccc(F)c4-c4c(Cl)cc5c(N(C[CH2-])C[CH2-])ncnc5c4F)CC3)C2=O)C1=O.CC[C-]=O.[Li+]
InChIInChI=1S/C49H55ClF3N5O4.C3H5O.Li/c1-4-31-25-34(59)17-18-41(47(31)60)58-29-38-35(26-33(51)27-36(38)49(58)61)32-19-22-56(23-20-32)21-12-10-8-7-9-11-13-24-62-42-16-14-15-40(52)44(42)43-39(50)28-37-46(45(43)53)54-30-55-48(37)57(5-2)6-3;1-2-3-4;/h4,14-16,26-28,30-32,41H,1-3,5-13,17-25,29H2;2H2,1H3;/q-2;-1;+1
InChIKeyKWHLGBZTHPWMDR-UHFFFAOYSA-N
XLogP7.79
TPSA113.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.47
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze lithium;7-[7-[1-[9-[2-[6-chloro-4-[di(ethyl)amino]-8-fluoroquinazolin-7-yl]-3-fluorophenoxy]nonyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]-2-ethenylcycloheptane-1,4-dione;propan-1-one 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 lithium;7-[7-[1-[9-[2-[6-chloro-4-[di(ethyl)amino]-8-fluoroquinazolin-7-yl]-3-fluorophenoxy]nonyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]-2-ethenylcycloheptane-1,4-dione;propan-1-one?
The IUPAC name of lithium;7-[7-[1-[9-[2-[6-chloro-4-[di(ethyl)amino]-8-fluoroquinazolin-7-yl]-3-fluorophenoxy]nonyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]-2-ethenylcycloheptane-1,4-dione;propan-1-one (CID 156653043) is lithium;7-[7-[1-[9-[2-[6-chloro-4-[di(ethyl)amino]-8-fluoroquinazolin-7-yl]-3-fluorophenoxy]nonyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]-2-ethenylcycloheptane-1,4-dione;propan-1-one.
What is the SMILES notation for lithium;7-[7-[1-[9-[2-[6-chloro-4-[di(ethyl)amino]-8-fluoroquinazolin-7-yl]-3-fluorophenoxy]nonyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]-2-ethenylcycloheptane-1,4-dione;propan-1-one?
The canonical SMILES for lithium;7-[7-[1-[9-[2-[6-chloro-4-[di(ethyl)amino]-8-fluoroquinazolin-7-yl]-3-fluorophenoxy]nonyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]-2-ethenylcycloheptane-1,4-dione;propan-1-one is C=CC1CC(=O)CCC(N2Cc3c(cc(F)cc3C3CCN(CCCCCCCCCOc4cccc(F)c4-c4c(Cl)cc5c(N(C[CH2-])C[CH2-])ncnc5c4F)CC3)C2=O)C1=O.CC[C-]=O.[Li+].
What is the InChIKey of lithium;7-[7-[1-[9-[2-[6-chloro-4-[di(ethyl)amino]-8-fluoroquinazolin-7-yl]-3-fluorophenoxy]nonyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]-2-ethenylcycloheptane-1,4-dione;propan-1-one?
The InChIKey is KWHLGBZTHPWMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55ClF3N5O4.C3H5O.Li/c1-4-31-25-34(59)17-18-41(47(31)60)58-29-38-35(26-33(51)27-36(38)49(58)61)32-19-22-56(23-20-32)21-12-10-8-7-9-11-13-24-62-42-16-14-15-40(52)44(42)43-39(50)28-37-46(45(43)53)54-30-55-48(37)57(5-2)6-3;1-2-3-4;/h4,14-16,26-28,30-32,41H,1-3,5-13,17-25,29H2;2H2,1H3;/q-2;-1;+1.
What are the key properties of lithium;7-[7-[1-[9-[2-[6-chloro-4-[di(ethyl)amino]-8-fluoroquinazolin-7-yl]-3-fluorophenoxy]nonyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]-2-ethenylcycloheptane-1,4-dione;propan-1-one?
lithium;7-[7-[1-[9-[2-[6-chloro-4-[di(ethyl)amino]-8-fluoroquinazolin-7-yl]-3-fluorophenoxy]nonyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]-2-ethenylcycloheptane-1,4-dione;propan-1-one has a molecular weight of 934.47 g/mol, XLogP of 7.79, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;7-[7-[1-[9-[2-[6-chloro-4-[di(ethyl)amino]-8-fluoroquinazolin-7-yl]-3-fluorophenoxy]nonyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]-2-ethenylcycloheptane-1,4-dione;propan-1-one is sourced from PubChem (CID 156653043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).