lithium;butane;[2-chloro-3-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]quinolin-7-yl] acetate;1-[6-[(2-chloro-7-hydroxyquinolin-3-yl)methyl]-4-fluoro-8-(2-hydroxy-1,2-dihydropyridin-3-yl)furo[2,3-e]indol-7-yl]-3-(dimethylamino)propan-1-one;2-(dimethylamino)ethanol

C66H61Cl2F2LiN8O10 — CID 157342734

About lithium;butane;[2-chloro-3-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]quinolin-7-yl] acetate;1-[6-[(2-chloro-7-hydroxyquinolin-3-yl)methyl]-4-fluoro-8-(2-hydroxy-1,2-dihydropyridin-3-yl)furo[2,3-e]indol-7-yl]-3-(dimethylamino)propan-1-one;2-(dimethylamino)ethanol

lithium;butane;[2-chloro-3-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]quinolin-7-yl] acetate;1-[6-[(2-chloro-7-hydroxyquinolin-3-yl)methyl]-4-fluoro-8-(2-hydroxy-1,2-dihydropyridin-3-yl)furo[2,3-e]indol-7-yl]-3-(dimethylamino)propan-1-one;2-(dimethylamino)ethanol (PubChem CID 157342734) has the molecular formula C66H61Cl2F2LiN8O10 and a molecular weight of 1242.10 g/mol. Its IUPAC name is lithium;butane;[2-chloro-3-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]quinolin-7-yl] acetate;1-[6-[(2-chloro-7-hydroxyquinolin-3-yl)methyl]-4-fluoro-8-(2-hydroxy-1,2-dihydropyridin-3-yl)furo[2,3-e]indol-7-yl]-3-(dimethylamino)propan-1-one;2-(dimethylamino)ethanol.

Molecular Properties

• Compound Name: lithium;butane;[2-chloro-3-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]quinolin-7-yl] acetate;1-[6-[(2-chloro-7-hydroxyquinolin-3-yl)methyl]-4-fluoro-8-(2-hydroxy-1,2-dihydropyridin-3-yl)furo[2,3-e]indol-7-yl]-3-(dimethylamino)propan-1-one;2-(dimethylamino)ethanol
• PubChem CID: 157342734
• Molecular Formula: C66H61Cl2F2LiN8O10
• Molecular Weight: 1242.10 g/mol
• Exact Mass: 1240.40
• IUPAC Name: lithium;butane;[2-chloro-3-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]quinolin-7-yl] acetate;1-[6-[(2-chloro-7-hydroxyquinolin-3-yl)methyl]-4-fluoro-8-(2-hydroxy-1,2-dihydropyridin-3-yl)furo[2,3-e]indol-7-yl]-3-(dimethylamino)propan-1-one;2-(dimethylamino)ethanol
• SMILES: CC(=O)Oc1ccc2cc(Cn3c4cc(F)c5ccoc5c4c4c5cccnc5oc(=O)c43)c(Cl)nc2c1.CN(C)CCC(=O)c1c(C2=CC=CNC2O)c2c3occc3c(F)cc2n1Cc1cc2ccc(O)cc2nc1Cl.CN(C)CCO.[CH2-]CCC.[Li+]
• InChI: InChI=1S/C30H26ClFN4O4.C28H15ClFN3O5.C4H11NO.C4H9.Li/c1-35(2)10-7-24(38)27-25(20-4-3-9-33-30(20)39)26-23(14-21(32)19-8-11-40-28(19)26)36(27)15-17-12-16-5-6-18(37)13-22(16)34-29(17)31;1-13(34)37-16-5-4-14-9-15(26(29)32-20(14)10-16)12-33-21-11-19(30)17-6-8-36-25(17)23(21)22-18-3-2-7-31-27(18)38-28(35)24(22)33;1-5(2)3-4-6;1-3-4-2;/h3-6,8-9,11-14,30,33,37,39H,7,10,15H2,1-2H3;2-11H,12H2,1H3;6H,3-4H2,1-2H3;1,3-4H2,2H3;/q;;;-1;+1
• InChIKey: ZDOQFDKTTUAKKK-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 227.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1242.10
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;butane;[2-chloro-3-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]quinolin-7-yl] acetate;1-[6-[(2-chloro-7-hydroxyquinolin-3-yl)methyl]-4-fluoro-8-(2-hydroxy-1,2-dihydropyridin-3-yl)furo[2,3-e]indol-7-yl]-3-(dimethylamino)propan-1-one;2-(dimethylamino)ethanol?

The IUPAC name of lithium;butane;[2-chloro-3-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]quinolin-7-yl] acetate;1-[6-[(2-chloro-7-hydroxyquinolin-3-yl)methyl]-4-fluoro-8-(2-hydroxy-1,2-dihydropyridin-3-yl)furo[2,3-e]indol-7-yl]-3-(dimethylamino)propan-1-one;2-(dimethylamino)ethanol (CID 157342734) is lithium;butane;[2-chloro-3-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]quinolin-7-yl] acetate;1-[6-[(2-chloro-7-hydroxyquinolin-3-yl)methyl]-4-fluoro-8-(2-hydroxy-1,2-dihydropyridin-3-yl)furo[2,3-e]indol-7-yl]-3-(dimethylamino)propan-1-one;2-(dimethylamino)ethanol.

What is the SMILES notation for lithium;butane;[2-chloro-3-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]quinolin-7-yl] acetate;1-[6-[(2-chloro-7-hydroxyquinolin-3-yl)methyl]-4-fluoro-8-(2-hydroxy-1,2-dihydropyridin-3-yl)furo[2,3-e]indol-7-yl]-3-(dimethylamino)propan-1-one;2-(dimethylamino)ethanol?

The canonical SMILES for lithium;butane;[2-chloro-3-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]quinolin-7-yl] acetate;1-[6-[(2-chloro-7-hydroxyquinolin-3-yl)methyl]-4-fluoro-8-(2-hydroxy-1,2-dihydropyridin-3-yl)furo[2,3-e]indol-7-yl]-3-(dimethylamino)propan-1-one;2-(dimethylamino)ethanol is CC(=O)Oc1ccc2cc(Cn3c4cc(F)c5ccoc5c4c4c5cccnc5oc(=O)c43)c(Cl)nc2c1.CN(C)CCC(=O)c1c(C2=CC=CNC2O)c2c3occc3c(F)cc2n1Cc1cc2ccc(O)cc2nc1Cl.CN(C)CCO.[CH2-]CCC.[Li+].

What is the InChIKey of lithium;butane;[2-chloro-3-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]quinolin-7-yl] acetate;1-[6-[(2-chloro-7-hydroxyquinolin-3-yl)methyl]-4-fluoro-8-(2-hydroxy-1,2-dihydropyridin-3-yl)furo[2,3-e]indol-7-yl]-3-(dimethylamino)propan-1-one;2-(dimethylamino)ethanol?

The InChIKey is ZDOQFDKTTUAKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN4O4.C28H15ClFN3O5.C4H11NO.C4H9.Li/c1-35(2)10-7-24(38)27-25(20-4-3-9-33-30(20)39)26-23(14-21(32)19-8-11-40-28(19)26)36(27)15-17-12-16-5-6-18(37)13-22(16)34-29(17)31;1-13(34)37-16-5-4-14-9-15(26(29)32-20(14)10-16)12-33-21-11-19(30)17-6-8-36-25(17)23(21)22-18-3-2-7-31-27(18)38-28(35)24(22)33;1-5(2)3-4-6;1-3-4-2;/h3-6,8-9,11-14,30,33,37,39H,7,10,15H2,1-2H3;2-11H,12H2,1H3;6H,3-4H2,1-2H3;1,3-4H2,2H3;/q;;;-1;+1.

What are the key properties of lithium;butane;[2-chloro-3-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]quinolin-7-yl] acetate;1-[6-[(2-chloro-7-hydroxyquinolin-3-yl)methyl]-4-fluoro-8-(2-hydroxy-1,2-dihydropyridin-3-yl)furo[2,3-e]indol-7-yl]-3-(dimethylamino)propan-1-one;2-(dimethylamino)ethanol?

lithium;butane;[2-chloro-3-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]quinolin-7-yl] acetate;1-[6-[(2-chloro-7-hydroxyquinolin-3-yl)methyl]-4-fluoro-8-(2-hydroxy-1,2-dihydropyridin-3-yl)furo[2,3-e]indol-7-yl]-3-(dimethylamino)propan-1-one;2-(dimethylamino)ethanol has a molecular weight of 1242.10 g/mol, XLogP of 9.96, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;butane;[2-chloro-3-[(8-fluoro-13-oxo-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-11-yl)methyl]quinolin-7-yl] acetate;1-[6-[(2-chloro-7-hydroxyquinolin-3-yl)methyl]-4-fluoro-8-(2-hydroxy-1,2-dihydropyridin-3-yl)furo[2,3-e]indol-7-yl]-3-(dimethylamino)propan-1-one;2-(dimethylamino)ethanol is sourced from PubChem (CID 157342734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).