N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-10-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinazolin-7-yl]oxydecanamide

C39H41FN6O8 — CID 167228588

IUPACN-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-10-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinazolin-7-yl]oxydecanamide
SMILESCNc1ccc(Oc2ncnc3cc(OCCCCCCCCCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c(OC)cc23)c(F)c1
InChIInChI=1S/C39H41FN6O8/c1-41-23-14-16-30(26(40)19-23)54-37-25-20-31(52-2)32(21-28(25)42-22-43-37)53-18-9-7-5-3-4-6-8-13-33(47)44-27-12-10-11-24-35(27)39(51)46(38(24)50)29-15-17-34(48)45-36(29)49/h10-12,14,16,19-22,29,41H,3-9,13,15,17-18H2,1-2H3,(H,44,47)(H,45,48,49)
InChIKeyHUFUTRYJKJVIEY-UHFFFAOYSA-N
MW740.79 g/mol
LogP6.15
Rot. Bonds17

About N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-10-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinazolin-7-yl]oxydecanamide

N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-10-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinazolin-7-yl]oxydecanamide (PubChem CID 167228588) has the molecular formula C39H41FN6O8 and a molecular weight of 740.79 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-10-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinazolin-7-yl]oxydecanamide.

Molecular Properties

Compound NameN-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-10-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinazolin-7-yl]oxydecanamide
PubChem CID167228588
Molecular FormulaC39H41FN6O8
Molecular Weight740.79 g/mol
Exact Mass740.30
IUPAC NameN-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-10-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinazolin-7-yl]oxydecanamide
SMILESCNc1ccc(Oc2ncnc3cc(OCCCCCCCCCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c(OC)cc23)c(F)c1
InChIInChI=1S/C39H41FN6O8/c1-41-23-14-16-30(26(40)19-23)54-37-25-20-31(52-2)32(21-28(25)42-22-43-37)53-18-9-7-5-3-4-6-8-13-33(47)44-27-12-10-11-24-35(27)39(51)46(38(24)50)29-15-17-34(48)45-36(29)49/h10-12,14,16,19-22,29,41H,3-9,13,15,17-18H2,1-2H3,(H,44,47)(H,45,48,49)
InChIKeyHUFUTRYJKJVIEY-UHFFFAOYSA-N
XLogP6.15
TPSA178.15 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.79
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-10-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinazolin-7-yl]oxydecanamide?
The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-10-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinazolin-7-yl]oxydecanamide (CID 167228588) is N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-10-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinazolin-7-yl]oxydecanamide.
What is the SMILES notation for N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-10-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinazolin-7-yl]oxydecanamide?
The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-10-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinazolin-7-yl]oxydecanamide is CNc1ccc(Oc2ncnc3cc(OCCCCCCCCCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c(OC)cc23)c(F)c1.
What is the InChIKey of N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-10-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinazolin-7-yl]oxydecanamide?
The InChIKey is HUFUTRYJKJVIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41FN6O8/c1-41-23-14-16-30(26(40)19-23)54-37-25-20-31(52-2)32(21-28(25)42-22-43-37)53-18-9-7-5-3-4-6-8-13-33(47)44-27-12-10-11-24-35(27)39(51)46(38(24)50)29-15-17-34(48)45-36(29)49/h10-12,14,16,19-22,29,41H,3-9,13,15,17-18H2,1-2H3,(H,44,47)(H,45,48,49).
What are the key properties of N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-10-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinazolin-7-yl]oxydecanamide?
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-10-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinazolin-7-yl]oxydecanamide has a molecular weight of 740.79 g/mol, XLogP of 6.15, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-10-[4-[2-fluoro-4-(methylamino)phenoxy]-6-methoxyquinazolin-7-yl]oxydecanamide is sourced from PubChem (CID 167228588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).