N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide

C32H26FN5O4 — CID 146180721

IUPACN-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
SMILESCOc1cc2ncnc(Nc3ccc(NC(=O)C(c4ccccc4)N4Cc5ccccc5C4=O)cc3F)c2cc1OC
InChIInChI=1S/C32H26FN5O4/c1-41-27-15-23-26(16-28(27)42-2)34-18-35-30(23)37-25-13-12-21(14-24(25)33)36-31(39)29(19-8-4-3-5-9-19)38-17-20-10-6-7-11-22(20)32(38)40/h3-16,18,29H,17H2,1-2H3,(H,36,39)(H,34,35,37)
InChIKeyQTFFAWOVGRGAOA-UHFFFAOYSA-N
MW563.59 g/mol
LogP5.87
Rot. Bonds8

About N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide

N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide (PubChem CID 146180721) has the molecular formula C32H26FN5O4 and a molecular weight of 563.59 g/mol. Its IUPAC name is N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide.

Molecular Properties

Compound NameN-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
PubChem CID146180721
Molecular FormulaC32H26FN5O4
Molecular Weight563.59 g/mol
Exact Mass563.20
IUPAC NameN-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
SMILESCOc1cc2ncnc(Nc3ccc(NC(=O)C(c4ccccc4)N4Cc5ccccc5C4=O)cc3F)c2cc1OC
InChIInChI=1S/C32H26FN5O4/c1-41-27-15-23-26(16-28(27)42-2)34-18-35-30(23)37-25-13-12-21(14-24(25)33)36-31(39)29(19-8-4-3-5-9-19)38-17-20-10-6-7-11-22(20)32(38)40/h3-16,18,29H,17H2,1-2H3,(H,36,39)(H,34,35,37)
InChIKeyQTFFAWOVGRGAOA-UHFFFAOYSA-N
XLogP5.87
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.59
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?
The IUPAC name of N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide (CID 146180721) is N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide.
What is the SMILES notation for N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?
The canonical SMILES for N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide is COc1cc2ncnc(Nc3ccc(NC(=O)C(c4ccccc4)N4Cc5ccccc5C4=O)cc3F)c2cc1OC.
What is the InChIKey of N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?
The InChIKey is QTFFAWOVGRGAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN5O4/c1-41-27-15-23-26(16-28(27)42-2)34-18-35-30(23)37-25-13-12-21(14-24(25)33)36-31(39)29(19-8-4-3-5-9-19)38-17-20-10-6-7-11-22(20)32(38)40/h3-16,18,29H,17H2,1-2H3,(H,36,39)(H,34,35,37).
What are the key properties of N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?
N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide has a molecular weight of 563.59 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-3-fluorophenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide is sourced from PubChem (CID 146180721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).