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

C38H37FN6O4 — CID 146180753

IUPAC(2R)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
SMILESCOc1cc2c(Nc3ccc(NC(=O)[C@@H](c4ccccc4)N4Cc5ccccc5C4=O)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C38H37FN6O4/c1-44-16-14-24(15-17-44)22-49-34-20-32-29(19-33(34)48-2)36(41-23-40-32)43-31-13-12-27(18-30(31)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)/t35-/m1/s1
InChIKeyGOHVFUOAZCLZMV-PGUFJCEWSA-N
MW660.75 g/mol
LogP6.58
Rot. Bonds10

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

(2R)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide (PubChem CID 146180753) has the molecular formula C38H37FN6O4 and a molecular weight of 660.75 g/mol. Its IUPAC name is (2R)-N-[3-fluoro-4-[[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 Name(2R)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
PubChem CID146180753
Molecular FormulaC38H37FN6O4
Molecular Weight660.75 g/mol
Exact Mass660.29
IUPAC Name(2R)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
SMILESCOc1cc2c(Nc3ccc(NC(=O)[C@@H](c4ccccc4)N4Cc5ccccc5C4=O)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIInChI=1S/C38H37FN6O4/c1-44-16-14-24(15-17-44)22-49-34-20-32-29(19-33(34)48-2)36(41-23-40-32)43-31-13-12-27(18-30(31)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)/t35-/m1/s1
InChIKeyGOHVFUOAZCLZMV-PGUFJCEWSA-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 (2R)-N-[3-fluoro-4-[[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 (2R)-N-[3-fluoro-4-[[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 (2R)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide (CID 146180753) is (2R)-N-[3-fluoro-4-[[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 (2R)-N-[3-fluoro-4-[[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 (2R)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide is COc1cc2c(Nc3ccc(NC(=O)[C@@H](c4ccccc4)N4Cc5ccccc5C4=O)cc3F)ncnc2cc1OCC1CCN(C)CC1.
What is the InChIKey of (2R)-N-[3-fluoro-4-[[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 GOHVFUOAZCLZMV-PGUFJCEWSA-N. The full InChI is InChI=1S/C38H37FN6O4/c1-44-16-14-24(15-17-44)22-49-34-20-32-29(19-33(34)48-2)36(41-23-40-32)43-31-13-12-27(18-30(31)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)/t35-/m1/s1.
What are the key properties of (2R)-N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?
(2R)-N-[3-fluoro-4-[[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 (2R)-N-[3-fluoro-4-[[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 146180753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).