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

C36H33FN6O5 — CID 146180720

IUPACN-[3-fluoro-4-[[7-methoxy-6-(morpholin-4-ylmethoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
SMILESCOc1cc2ncnc(Nc3ccc(NC(=O)C(c4ccccc4)N4Cc5ccccc5C4=O)cc3F)c2cc1OCN1CCOCC1
InChIInChI=1S/C36H33FN6O5/c1-46-31-19-30-27(18-32(31)48-22-42-13-15-47-16-14-42)34(39-21-38-30)41-29-12-11-25(17-28(29)37)40-35(44)33(23-7-3-2-4-8-23)43-20-24-9-5-6-10-26(24)36(43)45/h2-12,17-19,21,33H,13-16,20,22H2,1H3,(H,40,44)(H,38,39,41)
InChIKeyNCELHWDICIYHSQ-UHFFFAOYSA-N
MW648.70 g/mol
LogP5.53
Rot. Bonds10

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

N-[3-fluoro-4-[[7-methoxy-6-(morpholin-4-ylmethoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide (PubChem CID 146180720) has the molecular formula C36H33FN6O5 and a molecular weight of 648.70 g/mol. Its IUPAC name is N-[3-fluoro-4-[[7-methoxy-6-(morpholin-4-ylmethoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[[7-methoxy-6-(morpholin-4-ylmethoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
PubChem CID146180720
Molecular FormulaC36H33FN6O5
Molecular Weight648.70 g/mol
Exact Mass648.25
IUPAC NameN-[3-fluoro-4-[[7-methoxy-6-(morpholin-4-ylmethoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
SMILESCOc1cc2ncnc(Nc3ccc(NC(=O)C(c4ccccc4)N4Cc5ccccc5C4=O)cc3F)c2cc1OCN1CCOCC1
InChIInChI=1S/C36H33FN6O5/c1-46-31-19-30-27(18-32(31)48-22-42-13-15-47-16-14-42)34(39-21-38-30)41-29-12-11-25(17-28(29)37)40-35(44)33(23-7-3-2-4-8-23)43-20-24-9-5-6-10-26(24)36(43)45/h2-12,17-19,21,33H,13-16,20,22H2,1H3,(H,40,44)(H,38,39,41)
InChIKeyNCELHWDICIYHSQ-UHFFFAOYSA-N
XLogP5.53
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.70
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[7-methoxy-6-(morpholin-4-ylmethoxy)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-(morpholin-4-ylmethoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide (CID 146180720) is N-[3-fluoro-4-[[7-methoxy-6-(morpholin-4-ylmethoxy)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-(morpholin-4-ylmethoxy)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-(morpholin-4-ylmethoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide is COc1cc2ncnc(Nc3ccc(NC(=O)C(c4ccccc4)N4Cc5ccccc5C4=O)cc3F)c2cc1OCN1CCOCC1.
What is the InChIKey of N-[3-fluoro-4-[[7-methoxy-6-(morpholin-4-ylmethoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?
The InChIKey is NCELHWDICIYHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN6O5/c1-46-31-19-30-27(18-32(31)48-22-42-13-15-47-16-14-42)34(39-21-38-30)41-29-12-11-25(17-28(29)37)40-35(44)33(23-7-3-2-4-8-23)43-20-24-9-5-6-10-26(24)36(43)45/h2-12,17-19,21,33H,13-16,20,22H2,1H3,(H,40,44)(H,38,39,41).
What are the key properties of N-[3-fluoro-4-[[7-methoxy-6-(morpholin-4-ylmethoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?
N-[3-fluoro-4-[[7-methoxy-6-(morpholin-4-ylmethoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide has a molecular weight of 648.70 g/mol, XLogP of 5.53, 10 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-(morpholin-4-ylmethoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide is sourced from PubChem (CID 146180720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).