N-[5-[tert-butyl(diphenyl)silyl]oxy-4-chloro-2-fluorophenyl]-6-methoxy-7-phenylmethoxyquinolin-4-amine

C39H36ClFN2O3Si — CID 54345924

IUPACN-[5-[tert-butyl(diphenyl)silyl]oxy-4-chloro-2-fluorophenyl]-6-methoxy-7-phenylmethoxyquinolin-4-amine
SMILESCOc1cc2c(Nc3cc(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)c(Cl)cc3F)ccnc2cc1OCc1ccccc1
InChIInChI=1S/C39H36ClFN2O3Si/c1-39(2,3)47(28-16-10-6-11-17-28,29-18-12-7-13-19-29)46-36-25-35(32(41)23-31(36)40)43-33-20-21-42-34-24-38(37(44-4)22-30(33)34)45-26-27-14-8-5-9-15-27/h5-25H,26H2,1-4H3,(H,42,43)
InChIKeyUCHSIPXMHLQIMQ-UHFFFAOYSA-N
MW663.27 g/mol
LogP9.30
Rot. Bonds10

About N-[5-[tert-butyl(diphenyl)silyl]oxy-4-chloro-2-fluorophenyl]-6-methoxy-7-phenylmethoxyquinolin-4-amine

N-[5-[tert-butyl(diphenyl)silyl]oxy-4-chloro-2-fluorophenyl]-6-methoxy-7-phenylmethoxyquinolin-4-amine (PubChem CID 54345924) has the molecular formula C39H36ClFN2O3Si and a molecular weight of 663.27 g/mol. Its IUPAC name is N-[5-[tert-butyl(diphenyl)silyl]oxy-4-chloro-2-fluorophenyl]-6-methoxy-7-phenylmethoxyquinolin-4-amine.

Molecular Properties

Compound NameN-[5-[tert-butyl(diphenyl)silyl]oxy-4-chloro-2-fluorophenyl]-6-methoxy-7-phenylmethoxyquinolin-4-amine
PubChem CID54345924
Molecular FormulaC39H36ClFN2O3Si
Molecular Weight663.27 g/mol
Exact Mass662.22
IUPAC NameN-[5-[tert-butyl(diphenyl)silyl]oxy-4-chloro-2-fluorophenyl]-6-methoxy-7-phenylmethoxyquinolin-4-amine
SMILESCOc1cc2c(Nc3cc(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)c(Cl)cc3F)ccnc2cc1OCc1ccccc1
InChIInChI=1S/C39H36ClFN2O3Si/c1-39(2,3)47(28-16-10-6-11-17-28,29-18-12-7-13-19-29)46-36-25-35(32(41)23-31(36)40)43-33-20-21-42-34-24-38(37(44-4)22-30(33)34)45-26-27-14-8-5-9-15-27/h5-25H,26H2,1-4H3,(H,42,43)
InChIKeyUCHSIPXMHLQIMQ-UHFFFAOYSA-N
XLogP9.30
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.27
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[5-[tert-butyl(diphenyl)silyl]oxy-4-chloro-2-fluorophenyl]-6-methoxy-7-phenylmethoxyquinolin-4-amine with MolForge

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Related Compounds

N-(4-chloro-2-fluorophenyl)-6-methoxy-7-phenylmethoxyquinolin-4-amine
CID 22646600
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine;hydrochloride
CID 22478265
N-(4-chloro-2,5-dimethoxyphenyl)-6,7-dimethoxyquinolin-4-amine
CID 53264749
4-(4-chloro-2-fluoroanilino)-7-phenylmethoxyquinoline-6-carbonitrile;hydrochloride
CID 22646535
N-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinolin-4-amine
CID 24999709
azane;4-(2-fluorophenoxy)-6-methoxy-7-phenylmethoxyquinoline
CID 67265211
4-chloro-6-methoxy-7-phenylmethoxyquinazoline
CID 10661998
N-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)phenyl]hydroxylamine
CID 91206596
4-chloro-6-methoxy-7-phenylmethoxyquinolin-3-amine;ethane
CID 177004461
2-chloro-4-fluoro-5-[[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]amino]phenol
CID 22646596
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-(pyridin-4-ylmethoxy)quinazolin-4-amine;hydrochloride
CID 22624902
[4-fluoro-5-[(6-methoxy-7-phenylmethoxyquinazolin-4-yl)amino]-2-methylphenyl] methyl carbonate
CID 22624931

Frequently Asked Questions

What is the IUPAC name of N-[5-[tert-butyl(diphenyl)silyl]oxy-4-chloro-2-fluorophenyl]-6-methoxy-7-phenylmethoxyquinolin-4-amine?
The IUPAC name of N-[5-[tert-butyl(diphenyl)silyl]oxy-4-chloro-2-fluorophenyl]-6-methoxy-7-phenylmethoxyquinolin-4-amine (CID 54345924) is N-[5-[tert-butyl(diphenyl)silyl]oxy-4-chloro-2-fluorophenyl]-6-methoxy-7-phenylmethoxyquinolin-4-amine.
What is the SMILES notation for N-[5-[tert-butyl(diphenyl)silyl]oxy-4-chloro-2-fluorophenyl]-6-methoxy-7-phenylmethoxyquinolin-4-amine?
The canonical SMILES for N-[5-[tert-butyl(diphenyl)silyl]oxy-4-chloro-2-fluorophenyl]-6-methoxy-7-phenylmethoxyquinolin-4-amine is COc1cc2c(Nc3cc(O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)c(Cl)cc3F)ccnc2cc1OCc1ccccc1.
What is the InChIKey of N-[5-[tert-butyl(diphenyl)silyl]oxy-4-chloro-2-fluorophenyl]-6-methoxy-7-phenylmethoxyquinolin-4-amine?
The InChIKey is UCHSIPXMHLQIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36ClFN2O3Si/c1-39(2,3)47(28-16-10-6-11-17-28,29-18-12-7-13-19-29)46-36-25-35(32(41)23-31(36)40)43-33-20-21-42-34-24-38(37(44-4)22-30(33)34)45-26-27-14-8-5-9-15-27/h5-25H,26H2,1-4H3,(H,42,43).
What are the key properties of N-[5-[tert-butyl(diphenyl)silyl]oxy-4-chloro-2-fluorophenyl]-6-methoxy-7-phenylmethoxyquinolin-4-amine?
N-[5-[tert-butyl(diphenyl)silyl]oxy-4-chloro-2-fluorophenyl]-6-methoxy-7-phenylmethoxyquinolin-4-amine has a molecular weight of 663.27 g/mol, XLogP of 9.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[tert-butyl(diphenyl)silyl]oxy-4-chloro-2-fluorophenyl]-6-methoxy-7-phenylmethoxyquinolin-4-amine is sourced from PubChem (CID 54345924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).