6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile

C28H26FN5O4 — CID 139557073

IUPAC6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile
SMILESCOc1ccc(COc2ccc(Nc3ccc4ncc(N5CCOCC5)nc4c3C#N)cc2OC)cc1F
InChIInChI=1S/C28H26FN5O4/c1-35-24-7-3-18(13-21(24)29)17-38-25-8-4-19(14-26(25)36-2)32-22-5-6-23-28(20(22)15-30)33-27(16-31-23)34-9-11-37-12-10-34/h3-8,13-14,16,32H,9-12,17H2,1-2H3
InChIKeyQBMIDSMPYLHRJI-UHFFFAOYSA-N
MW515.55 g/mol
LogP4.82
Rot. Bonds8

About 6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile

6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile (PubChem CID 139557073) has the molecular formula C28H26FN5O4 and a molecular weight of 515.55 g/mol. Its IUPAC name is 6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile.

Molecular Properties

Compound Name6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile
PubChem CID139557073
Molecular FormulaC28H26FN5O4
Molecular Weight515.55 g/mol
Exact Mass515.20
IUPAC Name6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile
SMILESCOc1ccc(COc2ccc(Nc3ccc4ncc(N5CCOCC5)nc4c3C#N)cc2OC)cc1F
InChIInChI=1S/C28H26FN5O4/c1-35-24-7-3-18(13-21(24)29)17-38-25-8-4-19(14-26(25)36-2)32-22-5-6-23-28(20(22)15-30)33-27(16-31-23)34-9-11-37-12-10-34/h3-8,13-14,16,32H,9-12,17H2,1-2H3
InChIKeyQBMIDSMPYLHRJI-UHFFFAOYSA-N
XLogP4.82
TPSA101.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.55
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile?
The IUPAC name of 6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile (CID 139557073) is 6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile.
What is the SMILES notation for 6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile?
The canonical SMILES for 6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile is COc1ccc(COc2ccc(Nc3ccc4ncc(N5CCOCC5)nc4c3C#N)cc2OC)cc1F.
What is the InChIKey of 6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile?
The InChIKey is QBMIDSMPYLHRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O4/c1-35-24-7-3-18(13-21(24)29)17-38-25-8-4-19(14-26(25)36-2)32-22-5-6-23-28(20(22)15-30)33-27(16-31-23)34-9-11-37-12-10-34/h3-8,13-14,16,32H,9-12,17H2,1-2H3.
What are the key properties of 6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile?
6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile has a molecular weight of 515.55 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-methoxyanilino]-3-morpholin-4-ylquinoxaline-5-carbonitrile is sourced from PubChem (CID 139557073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).