lithium;4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one;2-[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]acetamide;2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexylidene]acetate;ethyl 2-diethoxyphosphorylacetate;methanamine;hydroxide

C111H136Cl5F5LiN12O14P — CID 157115593

IUPAClithium;4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one;2-[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]acetamide;2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexylidene]acetate;ethyl 2-diethoxyphosphorylacetate;methanamine;hydroxide
SMILESCCOC(=O)C=C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.CCOC(=O)CC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.CCOC(=O)CP(=O)(OCC)OCC.CN.NC(=O)CC1CCC(F)(CC[C@H]2c3c(Cl)cccc3-c3cncn32)CC1.O=C(O)CC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.O=C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.[Li+].[OH-]
InChIInChI=1S/C22H26ClFN2O2.C22H24ClFN2O2.C20H23ClFN3O.C20H22ClFN2O2.C18H18ClFN2O.C8H17O5P.CH5N.Li.H2O/c2*1-2-28-20(27)12-15-6-9-22(24,10-7-15)11-8-18-21-16(4-3-5-17(21)23)19-13-25-14-26(18)19;21-15-3-1-2-14-17-11-24-12-25(17)16(19(14)15)6-9-20(22)7-4-13(5-8-20)10-18(23)26;21-15-3-1-2-14-17-11-23-12-24(17)16(19(14)15)6-9-20(22)7-4-13(5-8-20)10-18(25)26;19-14-3-1-2-13-16-10-21-11-22(16)15(17(13)14)6-9-18(20)7-4-12(23)5-8-18;1-4-11-8(9)7-14(10,12-5-2)13-6-3;1-2;;/h3-5,13-15,18H,2,6-12H2,1H3;3-5,12-14,18H,2,6-11H2,1H3;1-3,11-13,16H,4-10H2,(H2,23,26);1-3,11-13,16H,4-10H2,(H,25,26);1-3,10-11,15H,4-9H2;4-7H2,1-3H3;2H2,1H3;;1H2/q;;;;;;;+1;/p-1/b;15-12-;;;;;;;/t;;13?,16-,20?;;;;;;/m..0....../s1
InChIKeyAHJBUUZMHIRJEE-FOMRPOCRSA-M
MW2172.55 g/mol
LogP24.27
Rot. Bonds31

About lithium;4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one;2-[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]acetamide;2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexylidene]acetate;ethyl 2-diethoxyphosphorylacetate;methanamine;hydroxide

lithium;4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one;2-[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]acetamide;2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexylidene]acetate;ethyl 2-diethoxyphosphorylacetate;methanamine;hydroxide (PubChem CID 157115593) has the molecular formula C111H136Cl5F5LiN12O14P and a molecular weight of 2172.55 g/mol. Its IUPAC name is lithium;4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one;2-[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]acetamide;2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexylidene]acetate;ethyl 2-diethoxyphosphorylacetate;methanamine;hydroxide.

Molecular Properties

Compound Namelithium;4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one;2-[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]acetamide;2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexylidene]acetate;ethyl 2-diethoxyphosphorylacetate;methanamine;hydroxide
PubChem CID157115593
Molecular FormulaC111H136Cl5F5LiN12O14P
Molecular Weight2172.55 g/mol
Exact Mass2168.86
IUPAC Namelithium;4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one;2-[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]acetamide;2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexylidene]acetate;ethyl 2-diethoxyphosphorylacetate;methanamine;hydroxide
SMILESCCOC(=O)C=C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.CCOC(=O)CC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.CCOC(=O)CP(=O)(OCC)OCC.CN.NC(=O)CC1CCC(F)(CC[C@H]2c3c(Cl)cccc3-c3cncn32)CC1.O=C(O)CC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.O=C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.[Li+].[OH-]
InChIInChI=1S/C22H26ClFN2O2.C22H24ClFN2O2.C20H23ClFN3O.C20H22ClFN2O2.C18H18ClFN2O.C8H17O5P.CH5N.Li.H2O/c2*1-2-28-20(27)12-15-6-9-22(24,10-7-15)11-8-18-21-16(4-3-5-17(21)23)19-13-25-14-26(18)19;21-15-3-1-2-14-17-11-24-12-25(17)16(19(14)15)6-9-20(22)7-4-13(5-8-20)10-18(23)26;21-15-3-1-2-14-17-11-23-12-24(17)16(19(14)15)6-9-20(22)7-4-13(5-8-20)10-18(25)26;19-14-3-1-2-13-16-10-21-11-22(16)15(17(13)14)6-9-18(20)7-4-12(23)5-8-18;1-4-11-8(9)7-14(10,12-5-2)13-6-3;1-2;;/h3-5,13-15,18H,2,6-12H2,1H3;3-5,12-14,18H,2,6-11H2,1H3;1-3,11-13,16H,4-10H2,(H2,23,26);1-3,11-13,16H,4-10H2,(H,25,26);1-3,10-11,15H,4-9H2;4-7H2,1-3H3;2H2,1H3;;1H2/q;;;;;;;+1;/p-1/b;15-12-;;;;;;;/t;;13?,16-,20?;;;;;;/m..0....../s1
InChIKeyAHJBUUZMHIRJEE-FOMRPOCRSA-M
XLogP24.27
TPSA357.01 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds31
Heavy Atoms149
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002172.55
LogP ≤ 524.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze lithium;4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one;2-[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]acetamide;2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexylidene]acetate;ethyl 2-diethoxyphosphorylacetate;methanamine;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one;2-[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]acetamide;2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexylidene]acetate;ethyl 2-diethoxyphosphorylacetate;methanamine;hydroxide?
The IUPAC name of lithium;4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one;2-[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]acetamide;2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexylidene]acetate;ethyl 2-diethoxyphosphorylacetate;methanamine;hydroxide (CID 157115593) is lithium;4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one;2-[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]acetamide;2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexylidene]acetate;ethyl 2-diethoxyphosphorylacetate;methanamine;hydroxide.
What is the SMILES notation for lithium;4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one;2-[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]acetamide;2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexylidene]acetate;ethyl 2-diethoxyphosphorylacetate;methanamine;hydroxide?
The canonical SMILES for lithium;4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one;2-[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]acetamide;2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexylidene]acetate;ethyl 2-diethoxyphosphorylacetate;methanamine;hydroxide is CCOC(=O)C=C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.CCOC(=O)CC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.CCOC(=O)CP(=O)(OCC)OCC.CN.NC(=O)CC1CCC(F)(CC[C@H]2c3c(Cl)cccc3-c3cncn32)CC1.O=C(O)CC1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.O=C1CCC(F)(CCC2c3c(Cl)cccc3-c3cncn32)CC1.[Li+].[OH-].
What is the InChIKey of lithium;4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one;2-[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]acetamide;2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexylidene]acetate;ethyl 2-diethoxyphosphorylacetate;methanamine;hydroxide?
The InChIKey is AHJBUUZMHIRJEE-FOMRPOCRSA-M. The full InChI is InChI=1S/C22H26ClFN2O2.C22H24ClFN2O2.C20H23ClFN3O.C20H22ClFN2O2.C18H18ClFN2O.C8H17O5P.CH5N.Li.H2O/c2*1-2-28-20(27)12-15-6-9-22(24,10-7-15)11-8-18-21-16(4-3-5-17(21)23)19-13-25-14-26(18)19;21-15-3-1-2-14-17-11-24-12-25(17)16(19(14)15)6-9-20(22)7-4-13(5-8-20)10-18(23)26;21-15-3-1-2-14-17-11-23-12-24(17)16(19(14)15)6-9-20(22)7-4-13(5-8-20)10-18(25)26;19-14-3-1-2-13-16-10-21-11-22(16)15(17(13)14)6-9-18(20)7-4-12(23)5-8-18;1-4-11-8(9)7-14(10,12-5-2)13-6-3;1-2;;/h3-5,13-15,18H,2,6-12H2,1H3;3-5,12-14,18H,2,6-11H2,1H3;1-3,11-13,16H,4-10H2,(H2,23,26);1-3,11-13,16H,4-10H2,(H,25,26);1-3,10-11,15H,4-9H2;4-7H2,1-3H3;2H2,1H3;;1H2/q;;;;;;;+1;/p-1/b;15-12-;;;;;;;/t;;13?,16-,20?;;;;;;/m..0....../s1.
What are the key properties of lithium;4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one;2-[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]acetamide;2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexylidene]acetate;ethyl 2-diethoxyphosphorylacetate;methanamine;hydroxide?
lithium;4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one;2-[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]acetamide;2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexylidene]acetate;ethyl 2-diethoxyphosphorylacetate;methanamine;hydroxide has a molecular weight of 2172.55 g/mol, XLogP of 24.27, 31 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexan-1-one;2-[4-[2-[(5S)-6-chloro-5H-imidazo[5,1-a]isoindol-5-yl]ethyl]-4-fluorocyclohexyl]acetamide;2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetic acid;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexyl]acetate;ethyl 2-[4-[2-(6-chloro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-4-fluorocyclohexylidene]acetate;ethyl 2-diethoxyphosphorylacetate;methanamine;hydroxide is sourced from PubChem (CID 157115593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).