7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline;7-bromo-3-[(4-fluorophenyl)methyl]quinolin-8-ol;bis(8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline);[8-ethoxy-3-[(4-fluorophenyl)methyl]quinolin-7-yl]boronic acid;3-[(4-fluorophenyl)methyl]quinolin-8-ol;hydrochloride

C112H92BBr2ClF6N10O8 — CID 159064430

IUPAC7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline;7-bromo-3-[(4-fluorophenyl)methyl]quinolin-8-ol;bis(8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline);[8-ethoxy-3-[(4-fluorophenyl)methyl]quinolin-7-yl]boronic acid;3-[(4-fluorophenyl)methyl]quinolin-8-ol;hydrochloride
SMILESCCOc1c(-c2ncccn2)ccc2cc(Cc3ccc(F)cc3)cnc12.CCOc1c(-c2ncccn2)ccc2cc(Cc3ccc(F)cc3)cnc12.CCOc1c(B(O)O)ccc2cc(Cc3ccc(F)cc3)cnc12.CCOc1c(Br)ccc2cc(Cc3ccc(F)cc3)cnc12.Cl.Oc1c(Br)ccc2cc(Cc3ccc(F)cc3)cnc12.Oc1cccc2cc(Cc3ccc(F)cc3)cnc12
InChIInChI=1S/2C22H18FN3O.C18H17BFNO3.C18H15BrFNO.C16H11BrFNO.C16H12FNO.ClH/c2*1-2-27-21-19(22-24-10-3-11-25-22)9-6-17-13-16(14-26-20(17)21)12-15-4-7-18(23)8-5-15;1-2-24-18-16(19(22)23)8-5-14-10-13(11-21-17(14)18)9-12-3-6-15(20)7-4-12;1-2-22-18-16(19)8-5-14-10-13(11-21-17(14)18)9-12-3-6-15(20)7-4-12;17-14-6-3-12-8-11(9-19-15(12)16(14)20)7-10-1-4-13(18)5-2-10;17-14-6-4-11(5-7-14)8-12-9-13-2-1-3-15(19)16(13)18-10-12;/h2*3-11,13-14H,2,12H2,1H3;3-8,10-11,22-23H,2,9H2,1H3;3-8,10-11H,2,9H2,1H3;1-6,8-9,20H,7H2;1-7,9-10,19H,8H2;1H
InChIKeyVJKRNFISIDZLRG-UHFFFAOYSA-N
MW2026.09 g/mol
LogP25.33
Rot. Bonds23

About 7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline;7-bromo-3-[(4-fluorophenyl)methyl]quinolin-8-ol;bis(8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline);[8-ethoxy-3-[(4-fluorophenyl)methyl]quinolin-7-yl]boronic acid;3-[(4-fluorophenyl)methyl]quinolin-8-ol;hydrochloride

7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline;7-bromo-3-[(4-fluorophenyl)methyl]quinolin-8-ol;bis(8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline);[8-ethoxy-3-[(4-fluorophenyl)methyl]quinolin-7-yl]boronic acid;3-[(4-fluorophenyl)methyl]quinolin-8-ol;hydrochloride (PubChem CID 159064430) has the molecular formula C112H92BBr2ClF6N10O8 and a molecular weight of 2026.09 g/mol. Its IUPAC name is 7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline;7-bromo-3-[(4-fluorophenyl)methyl]quinolin-8-ol;bis(8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline);[8-ethoxy-3-[(4-fluorophenyl)methyl]quinolin-7-yl]boronic acid;3-[(4-fluorophenyl)methyl]quinolin-8-ol;hydrochloride.

Molecular Properties

Compound Name7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline;7-bromo-3-[(4-fluorophenyl)methyl]quinolin-8-ol;bis(8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline);[8-ethoxy-3-[(4-fluorophenyl)methyl]quinolin-7-yl]boronic acid;3-[(4-fluorophenyl)methyl]quinolin-8-ol;hydrochloride
PubChem CID159064430
Molecular FormulaC112H92BBr2ClF6N10O8
Molecular Weight2026.09 g/mol
Exact Mass2022.52
IUPAC Name7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline;7-bromo-3-[(4-fluorophenyl)methyl]quinolin-8-ol;bis(8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline);[8-ethoxy-3-[(4-fluorophenyl)methyl]quinolin-7-yl]boronic acid;3-[(4-fluorophenyl)methyl]quinolin-8-ol;hydrochloride
SMILESCCOc1c(-c2ncccn2)ccc2cc(Cc3ccc(F)cc3)cnc12.CCOc1c(-c2ncccn2)ccc2cc(Cc3ccc(F)cc3)cnc12.CCOc1c(B(O)O)ccc2cc(Cc3ccc(F)cc3)cnc12.CCOc1c(Br)ccc2cc(Cc3ccc(F)cc3)cnc12.Cl.Oc1c(Br)ccc2cc(Cc3ccc(F)cc3)cnc12.Oc1cccc2cc(Cc3ccc(F)cc3)cnc12
InChIInChI=1S/2C22H18FN3O.C18H17BFNO3.C18H15BrFNO.C16H11BrFNO.C16H12FNO.ClH/c2*1-2-27-21-19(22-24-10-3-11-25-22)9-6-17-13-16(14-26-20(17)21)12-15-4-7-18(23)8-5-15;1-2-24-18-16(19(22)23)8-5-14-10-13(11-21-17(14)18)9-12-3-6-15(20)7-4-12;1-2-22-18-16(19)8-5-14-10-13(11-21-17(14)18)9-12-3-6-15(20)7-4-12;17-14-6-3-12-8-11(9-19-15(12)16(14)20)7-10-1-4-13(18)5-2-10;17-14-6-4-11(5-7-14)8-12-9-13-2-1-3-15(19)16(13)18-10-12;/h2*3-11,13-14H,2,12H2,1H3;3-8,10-11,22-23H,2,9H2,1H3;3-8,10-11H,2,9H2,1H3;1-6,8-9,20H,7H2;1-7,9-10,19H,8H2;1H
InChIKeyVJKRNFISIDZLRG-UHFFFAOYSA-N
XLogP25.33
TPSA246.74 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002026.09
LogP ≤ 525.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline;7-bromo-3-[(4-fluorophenyl)methyl]quinolin-8-ol;bis(8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline);[8-ethoxy-3-[(4-fluorophenyl)methyl]quinolin-7-yl]boronic acid;3-[(4-fluorophenyl)methyl]quinolin-8-ol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline;7-bromo-3-[(4-fluorophenyl)methyl]quinolin-8-ol;bis(8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline);[8-ethoxy-3-[(4-fluorophenyl)methyl]quinolin-7-yl]boronic acid;3-[(4-fluorophenyl)methyl]quinolin-8-ol;hydrochloride?
The IUPAC name of 7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline;7-bromo-3-[(4-fluorophenyl)methyl]quinolin-8-ol;bis(8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline);[8-ethoxy-3-[(4-fluorophenyl)methyl]quinolin-7-yl]boronic acid;3-[(4-fluorophenyl)methyl]quinolin-8-ol;hydrochloride (CID 159064430) is 7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline;7-bromo-3-[(4-fluorophenyl)methyl]quinolin-8-ol;bis(8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline);[8-ethoxy-3-[(4-fluorophenyl)methyl]quinolin-7-yl]boronic acid;3-[(4-fluorophenyl)methyl]quinolin-8-ol;hydrochloride.
What is the SMILES notation for 7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline;7-bromo-3-[(4-fluorophenyl)methyl]quinolin-8-ol;bis(8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline);[8-ethoxy-3-[(4-fluorophenyl)methyl]quinolin-7-yl]boronic acid;3-[(4-fluorophenyl)methyl]quinolin-8-ol;hydrochloride?
The canonical SMILES for 7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline;7-bromo-3-[(4-fluorophenyl)methyl]quinolin-8-ol;bis(8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline);[8-ethoxy-3-[(4-fluorophenyl)methyl]quinolin-7-yl]boronic acid;3-[(4-fluorophenyl)methyl]quinolin-8-ol;hydrochloride is CCOc1c(-c2ncccn2)ccc2cc(Cc3ccc(F)cc3)cnc12.CCOc1c(-c2ncccn2)ccc2cc(Cc3ccc(F)cc3)cnc12.CCOc1c(B(O)O)ccc2cc(Cc3ccc(F)cc3)cnc12.CCOc1c(Br)ccc2cc(Cc3ccc(F)cc3)cnc12.Cl.Oc1c(Br)ccc2cc(Cc3ccc(F)cc3)cnc12.Oc1cccc2cc(Cc3ccc(F)cc3)cnc12.
What is the InChIKey of 7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline;7-bromo-3-[(4-fluorophenyl)methyl]quinolin-8-ol;bis(8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline);[8-ethoxy-3-[(4-fluorophenyl)methyl]quinolin-7-yl]boronic acid;3-[(4-fluorophenyl)methyl]quinolin-8-ol;hydrochloride?
The InChIKey is VJKRNFISIDZLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H18FN3O.C18H17BFNO3.C18H15BrFNO.C16H11BrFNO.C16H12FNO.ClH/c2*1-2-27-21-19(22-24-10-3-11-25-22)9-6-17-13-16(14-26-20(17)21)12-15-4-7-18(23)8-5-15;1-2-24-18-16(19(22)23)8-5-14-10-13(11-21-17(14)18)9-12-3-6-15(20)7-4-12;1-2-22-18-16(19)8-5-14-10-13(11-21-17(14)18)9-12-3-6-15(20)7-4-12;17-14-6-3-12-8-11(9-19-15(12)16(14)20)7-10-1-4-13(18)5-2-10;17-14-6-4-11(5-7-14)8-12-9-13-2-1-3-15(19)16(13)18-10-12;/h2*3-11,13-14H,2,12H2,1H3;3-8,10-11,22-23H,2,9H2,1H3;3-8,10-11H,2,9H2,1H3;1-6,8-9,20H,7H2;1-7,9-10,19H,8H2;1H.
What are the key properties of 7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline;7-bromo-3-[(4-fluorophenyl)methyl]quinolin-8-ol;bis(8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline);[8-ethoxy-3-[(4-fluorophenyl)methyl]quinolin-7-yl]boronic acid;3-[(4-fluorophenyl)methyl]quinolin-8-ol;hydrochloride?
7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline;7-bromo-3-[(4-fluorophenyl)methyl]quinolin-8-ol;bis(8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline);[8-ethoxy-3-[(4-fluorophenyl)methyl]quinolin-7-yl]boronic acid;3-[(4-fluorophenyl)methyl]quinolin-8-ol;hydrochloride has a molecular weight of 2026.09 g/mol, XLogP of 25.33, 23 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-8-ethoxy-3-[(4-fluorophenyl)methyl]quinoline;7-bromo-3-[(4-fluorophenyl)methyl]quinolin-8-ol;bis(8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline);[8-ethoxy-3-[(4-fluorophenyl)methyl]quinolin-7-yl]boronic acid;3-[(4-fluorophenyl)methyl]quinolin-8-ol;hydrochloride is sourced from PubChem (CID 159064430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).