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

C38H37FN6O4 — CID 146180803

IUPACN-[4-fluoro-3-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
SMILESCOc1cc2c(Nc3cc(NC(=O)C(c4ccccc4)N4Cc5ccccc5C4=O)ccc3F)ncnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C38H37FN6O4/c1-44-16-14-24(15-17-44)22-49-34-20-31-29(19-33(34)48-2)36(41-23-40-31)43-32-18-27(12-13-30(32)39)42-37(46)35(25-8-4-3-5-9-25)45-21-26-10-6-7-11-28(26)38(45)47/h3-13,18-20,23-24,35H,14-17,21-22H2,1-2H3,(H,42,46)(H,40,41,43)
InChIKeyPXYJBEALIXOXDA-UHFFFAOYSA-N
MW660.75 g/mol
LogP6.58
Rot. Bonds10

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

N-[4-fluoro-3-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide (PubChem CID 146180803) has the molecular formula C38H37FN6O4 and a molecular weight of 660.75 g/mol. Its IUPAC name is N-[4-fluoro-3-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
PubChem CID146180803
Molecular FormulaC38H37FN6O4
Molecular Weight660.75 g/mol
Exact Mass660.29
IUPAC NameN-[4-fluoro-3-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
SMILESCOc1cc2c(Nc3cc(NC(=O)C(c4ccccc4)N4Cc5ccccc5C4=O)ccc3F)ncnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C38H37FN6O4/c1-44-16-14-24(15-17-44)22-49-34-20-31-29(19-33(34)48-2)36(41-23-40-31)43-32-18-27(12-13-30(32)39)42-37(46)35(25-8-4-3-5-9-25)45-21-26-10-6-7-11-28(26)38(45)47/h3-13,18-20,23-24,35H,14-17,21-22H2,1-2H3,(H,42,46)(H,40,41,43)
InChIKeyPXYJBEALIXOXDA-UHFFFAOYSA-N
XLogP6.58
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.75
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-fluoro-3-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]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-[4-fluoro-3-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?
The IUPAC name of N-[4-fluoro-3-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide (CID 146180803) is N-[4-fluoro-3-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide.
What is the SMILES notation for N-[4-fluoro-3-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?
The canonical SMILES for N-[4-fluoro-3-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide is COc1cc2c(Nc3cc(NC(=O)C(c4ccccc4)N4Cc5ccccc5C4=O)ccc3F)ncnc2cc1OCC1CCN(C)CC1.
What is the InChIKey of N-[4-fluoro-3-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?
The InChIKey is PXYJBEALIXOXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37FN6O4/c1-44-16-14-24(15-17-44)22-49-34-20-31-29(19-33(34)48-2)36(41-23-40-31)43-32-18-27(12-13-30(32)39)42-37(46)35(25-8-4-3-5-9-25)45-21-26-10-6-7-11-28(26)38(45)47/h3-13,18-20,23-24,35H,14-17,21-22H2,1-2H3,(H,42,46)(H,40,41,43).
What are the key properties of N-[4-fluoro-3-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?
N-[4-fluoro-3-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide has a molecular weight of 660.75 g/mol, XLogP of 6.58, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide is sourced from PubChem (CID 146180803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).