N-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide

C38H37FN6O5 — CID 146180802

IUPACN-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
SMILESCOc1cc2ncnc(Nc3ccc(NC(=O)C(c4ccccc4)N4Cc5ccccc5C4=O)cc3F)c2cc1OCCCN1CCOCC1
InChIInChI=1S/C38H37FN6O5/c1-48-33-22-32-29(21-34(33)50-17-7-14-44-15-18-49-19-16-44)36(41-24-40-32)43-31-13-12-27(20-30(31)39)42-37(46)35(25-8-3-2-4-9-25)45-23-26-10-5-6-11-28(26)38(45)47/h2-6,8-13,20-22,24,35H,7,14-19,23H2,1H3,(H,42,46)(H,40,41,43)
InChIKeyDTRAPGXNHCSECK-UHFFFAOYSA-N
MW676.75 g/mol
LogP5.96
Rot. Bonds12

About N-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide

N-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide (PubChem CID 146180802) has the molecular formula C38H37FN6O5 and a molecular weight of 676.75 g/mol. Its IUPAC name is N-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
PubChem CID146180802
Molecular FormulaC38H37FN6O5
Molecular Weight676.75 g/mol
Exact Mass676.28
IUPAC NameN-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
SMILESCOc1cc2ncnc(Nc3ccc(NC(=O)C(c4ccccc4)N4Cc5ccccc5C4=O)cc3F)c2cc1OCCCN1CCOCC1
InChIInChI=1S/C38H37FN6O5/c1-48-33-22-32-29(21-34(33)50-17-7-14-44-15-18-49-19-16-44)36(41-24-40-32)43-31-13-12-27(20-30(31)39)42-37(46)35(25-8-3-2-4-9-25)45-23-26-10-5-6-11-28(26)38(45)47/h2-6,8-13,20-22,24,35H,7,14-19,23H2,1H3,(H,42,46)(H,40,41,43)
InChIKeyDTRAPGXNHCSECK-UHFFFAOYSA-N
XLogP5.96
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.75
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?
The IUPAC name of N-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide (CID 146180802) is N-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide.
What is the SMILES notation for N-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?
The canonical SMILES for N-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide is COc1cc2ncnc(Nc3ccc(NC(=O)C(c4ccccc4)N4Cc5ccccc5C4=O)cc3F)c2cc1OCCCN1CCOCC1.
What is the InChIKey of N-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?
The InChIKey is DTRAPGXNHCSECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37FN6O5/c1-48-33-22-32-29(21-34(33)50-17-7-14-44-15-18-49-19-16-44)36(41-24-40-32)43-31-13-12-27(20-30(31)39)42-37(46)35(25-8-3-2-4-9-25)45-23-26-10-5-6-11-28(26)38(45)47/h2-6,8-13,20-22,24,35H,7,14-19,23H2,1H3,(H,42,46)(H,40,41,43).
What are the key properties of N-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?
N-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide has a molecular weight of 676.75 g/mol, XLogP of 5.96, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide is sourced from PubChem (CID 146180802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).