3-[8-benzhydryloxy-7-methyl-5-tri(propan-2-yl)silyloxyquinolin-6-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propan-1-amine

C42H50ClFN2O2Si — CID 58928908

IUPAC3-[8-benzhydryloxy-7-methyl-5-tri(propan-2-yl)silyloxyquinolin-6-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propan-1-amine
SMILESCc1c(CCCNCc2ccc(F)c(Cl)c2)c(O[Si](C(C)C)(C(C)C)C(C)C)c2cccnc2c1OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H50ClFN2O2Si/c1-28(2)49(29(3)4,30(5)6)48-42-35(20-14-24-45-27-32-22-23-38(44)37(43)26-32)31(7)40(39-36(42)21-15-25-46-39)47-41(33-16-10-8-11-17-33)34-18-12-9-13-19-34/h8-13,15-19,21-23,25-26,28-30,41,45H,14,20,24,27H2,1-7H3
InChIKeyLPHDJFCVRWUXFU-UHFFFAOYSA-N
MW697.41 g/mol
LogP11.78
Rot. Bonds15

About 3-[8-benzhydryloxy-7-methyl-5-tri(propan-2-yl)silyloxyquinolin-6-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propan-1-amine

3-[8-benzhydryloxy-7-methyl-5-tri(propan-2-yl)silyloxyquinolin-6-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propan-1-amine (PubChem CID 58928908) has the molecular formula C42H50ClFN2O2Si and a molecular weight of 697.41 g/mol. Its IUPAC name is 3-[8-benzhydryloxy-7-methyl-5-tri(propan-2-yl)silyloxyquinolin-6-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-[8-benzhydryloxy-7-methyl-5-tri(propan-2-yl)silyloxyquinolin-6-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propan-1-amine
PubChem CID58928908
Molecular FormulaC42H50ClFN2O2Si
Molecular Weight697.41 g/mol
Exact Mass696.33
IUPAC Name3-[8-benzhydryloxy-7-methyl-5-tri(propan-2-yl)silyloxyquinolin-6-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propan-1-amine
SMILESCc1c(CCCNCc2ccc(F)c(Cl)c2)c(O[Si](C(C)C)(C(C)C)C(C)C)c2cccnc2c1OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H50ClFN2O2Si/c1-28(2)49(29(3)4,30(5)6)48-42-35(20-14-24-45-27-32-22-23-38(44)37(43)26-32)31(7)40(39-36(42)21-15-25-46-39)47-41(33-16-10-8-11-17-33)34-18-12-9-13-19-34/h8-13,15-19,21-23,25-26,28-30,41,45H,14,20,24,27H2,1-7H3
InChIKeyLPHDJFCVRWUXFU-UHFFFAOYSA-N
XLogP11.78
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.41
LogP ≤ 511.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[8-benzhydryloxy-7-methyl-5-tri(propan-2-yl)silyloxyquinolin-6-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of 3-[8-benzhydryloxy-7-methyl-5-tri(propan-2-yl)silyloxyquinolin-6-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propan-1-amine (CID 58928908) is 3-[8-benzhydryloxy-7-methyl-5-tri(propan-2-yl)silyloxyquinolin-6-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-[8-benzhydryloxy-7-methyl-5-tri(propan-2-yl)silyloxyquinolin-6-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for 3-[8-benzhydryloxy-7-methyl-5-tri(propan-2-yl)silyloxyquinolin-6-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propan-1-amine is Cc1c(CCCNCc2ccc(F)c(Cl)c2)c(O[Si](C(C)C)(C(C)C)C(C)C)c2cccnc2c1OC(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[8-benzhydryloxy-7-methyl-5-tri(propan-2-yl)silyloxyquinolin-6-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propan-1-amine?
The InChIKey is LPHDJFCVRWUXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50ClFN2O2Si/c1-28(2)49(29(3)4,30(5)6)48-42-35(20-14-24-45-27-32-22-23-38(44)37(43)26-32)31(7)40(39-36(42)21-15-25-46-39)47-41(33-16-10-8-11-17-33)34-18-12-9-13-19-34/h8-13,15-19,21-23,25-26,28-30,41,45H,14,20,24,27H2,1-7H3.
What are the key properties of 3-[8-benzhydryloxy-7-methyl-5-tri(propan-2-yl)silyloxyquinolin-6-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propan-1-amine?
3-[8-benzhydryloxy-7-methyl-5-tri(propan-2-yl)silyloxyquinolin-6-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propan-1-amine has a molecular weight of 697.41 g/mol, XLogP of 11.78, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-benzhydryloxy-7-methyl-5-tri(propan-2-yl)silyloxyquinolin-6-yl]-N-[(3-chloro-4-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 58928908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).