7-[(3-chloro-4-fluorophenyl)-(methylamino)methyl]-5-[3-[(8-hydroxyquinolin-7-yl)-(2-methylpropylamino)methyl]phenyl]quinolin-8-ol

C37H34ClFN4O2 — CID 166764963

IUPAC7-[(3-chloro-4-fluorophenyl)-(methylamino)methyl]-5-[3-[(8-hydroxyquinolin-7-yl)-(2-methylpropylamino)methyl]phenyl]quinolin-8-ol
SMILESCNC(c1ccc(F)c(Cl)c1)c1cc(-c2cccc(C(NCC(C)C)c3ccc4cccnc4c3O)c2)c2cccnc2c1O
InChIInChI=1S/C37H34ClFN4O2/c1-21(2)20-43-33(27-13-11-22-9-5-15-41-34(22)36(27)44)24-8-4-7-23(17-24)28-19-29(37(45)35-26(28)10-6-16-42-35)32(40-3)25-12-14-31(39)30(38)18-25/h4-19,21,32-33,40,43-45H,20H2,1-3H3
InChIKeyLALRMNCGMVYSER-UHFFFAOYSA-N
MW621.16 g/mol
LogP8.30
Rot. Bonds9

About 7-[(3-chloro-4-fluorophenyl)-(methylamino)methyl]-5-[3-[(8-hydroxyquinolin-7-yl)-(2-methylpropylamino)methyl]phenyl]quinolin-8-ol

7-[(3-chloro-4-fluorophenyl)-(methylamino)methyl]-5-[3-[(8-hydroxyquinolin-7-yl)-(2-methylpropylamino)methyl]phenyl]quinolin-8-ol (PubChem CID 166764963) has the molecular formula C37H34ClFN4O2 and a molecular weight of 621.16 g/mol. Its IUPAC name is 7-[(3-chloro-4-fluorophenyl)-(methylamino)methyl]-5-[3-[(8-hydroxyquinolin-7-yl)-(2-methylpropylamino)methyl]phenyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[(3-chloro-4-fluorophenyl)-(methylamino)methyl]-5-[3-[(8-hydroxyquinolin-7-yl)-(2-methylpropylamino)methyl]phenyl]quinolin-8-ol
PubChem CID166764963
Molecular FormulaC37H34ClFN4O2
Molecular Weight621.16 g/mol
Exact Mass620.24
IUPAC Name7-[(3-chloro-4-fluorophenyl)-(methylamino)methyl]-5-[3-[(8-hydroxyquinolin-7-yl)-(2-methylpropylamino)methyl]phenyl]quinolin-8-ol
SMILESCNC(c1ccc(F)c(Cl)c1)c1cc(-c2cccc(C(NCC(C)C)c3ccc4cccnc4c3O)c2)c2cccnc2c1O
InChIInChI=1S/C37H34ClFN4O2/c1-21(2)20-43-33(27-13-11-22-9-5-15-41-34(22)36(27)44)24-8-4-7-23(17-24)28-19-29(37(45)35-26(28)10-6-16-42-35)32(40-3)25-12-14-31(39)30(38)18-25/h4-19,21,32-33,40,43-45H,20H2,1-3H3
InChIKeyLALRMNCGMVYSER-UHFFFAOYSA-N
XLogP8.30
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.16
LogP ≤ 58.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chloro-4-fluorophenyl)-(methylamino)methyl]-5-[3-[(8-hydroxyquinolin-7-yl)-(2-methylpropylamino)methyl]phenyl]quinolin-8-ol?
The IUPAC name of 7-[(3-chloro-4-fluorophenyl)-(methylamino)methyl]-5-[3-[(8-hydroxyquinolin-7-yl)-(2-methylpropylamino)methyl]phenyl]quinolin-8-ol (CID 166764963) is 7-[(3-chloro-4-fluorophenyl)-(methylamino)methyl]-5-[3-[(8-hydroxyquinolin-7-yl)-(2-methylpropylamino)methyl]phenyl]quinolin-8-ol.
What is the SMILES notation for 7-[(3-chloro-4-fluorophenyl)-(methylamino)methyl]-5-[3-[(8-hydroxyquinolin-7-yl)-(2-methylpropylamino)methyl]phenyl]quinolin-8-ol?
The canonical SMILES for 7-[(3-chloro-4-fluorophenyl)-(methylamino)methyl]-5-[3-[(8-hydroxyquinolin-7-yl)-(2-methylpropylamino)methyl]phenyl]quinolin-8-ol is CNC(c1ccc(F)c(Cl)c1)c1cc(-c2cccc(C(NCC(C)C)c3ccc4cccnc4c3O)c2)c2cccnc2c1O.
What is the InChIKey of 7-[(3-chloro-4-fluorophenyl)-(methylamino)methyl]-5-[3-[(8-hydroxyquinolin-7-yl)-(2-methylpropylamino)methyl]phenyl]quinolin-8-ol?
The InChIKey is LALRMNCGMVYSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34ClFN4O2/c1-21(2)20-43-33(27-13-11-22-9-5-15-41-34(22)36(27)44)24-8-4-7-23(17-24)28-19-29(37(45)35-26(28)10-6-16-42-35)32(40-3)25-12-14-31(39)30(38)18-25/h4-19,21,32-33,40,43-45H,20H2,1-3H3.
What are the key properties of 7-[(3-chloro-4-fluorophenyl)-(methylamino)methyl]-5-[3-[(8-hydroxyquinolin-7-yl)-(2-methylpropylamino)methyl]phenyl]quinolin-8-ol?
7-[(3-chloro-4-fluorophenyl)-(methylamino)methyl]-5-[3-[(8-hydroxyquinolin-7-yl)-(2-methylpropylamino)methyl]phenyl]quinolin-8-ol has a molecular weight of 621.16 g/mol, XLogP of 8.30, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chloro-4-fluorophenyl)-(methylamino)methyl]-5-[3-[(8-hydroxyquinolin-7-yl)-(2-methylpropylamino)methyl]phenyl]quinolin-8-ol is sourced from PubChem (CID 166764963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).