[2-fluoro-4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone

C27H26FN3O6 — CID 46880737

IUPAC[2-fluoro-4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone
SMILESCOc1cc(Nc2nc3cccc(-c4ccc(C(=O)N5CCOCC5)c(F)c4)c3o2)cc(OC)c1OC
InChIInChI=1S/C27H26FN3O6/c1-33-22-14-17(15-23(34-2)25(22)35-3)29-27-30-21-6-4-5-18(24(21)37-27)16-7-8-19(20(28)13-16)26(32)31-9-11-36-12-10-31/h4-8,13-15H,9-12H2,1-3H3,(H,29,30)
InChIKeyMTBQULNINNEDEC-UHFFFAOYSA-N
MW507.52 g/mol
LogP4.88
Rot. Bonds7

About [2-fluoro-4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone

[2-fluoro-4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 46880737) has the molecular formula C27H26FN3O6 and a molecular weight of 507.52 g/mol. Its IUPAC name is [2-fluoro-4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-fluoro-4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID46880737
Molecular FormulaC27H26FN3O6
Molecular Weight507.52 g/mol
Exact Mass507.18
IUPAC Name[2-fluoro-4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone
SMILESCOc1cc(Nc2nc3cccc(-c4ccc(C(=O)N5CCOCC5)c(F)c4)c3o2)cc(OC)c1OC
InChIInChI=1S/C27H26FN3O6/c1-33-22-14-17(15-23(34-2)25(22)35-3)29-27-30-21-6-4-5-18(24(21)37-27)16-7-8-19(20(28)13-16)26(32)31-9-11-36-12-10-31/h4-8,13-15H,9-12H2,1-3H3,(H,29,30)
InChIKeyMTBQULNINNEDEC-UHFFFAOYSA-N
XLogP4.88
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [2-fluoro-4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone (CID 46880737) is [2-fluoro-4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-fluoro-4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-fluoro-4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone is COc1cc(Nc2nc3cccc(-c4ccc(C(=O)N5CCOCC5)c(F)c4)c3o2)cc(OC)c1OC.
What is the InChIKey of [2-fluoro-4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is MTBQULNINNEDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O6/c1-33-22-14-17(15-23(34-2)25(22)35-3)29-27-30-21-6-4-5-18(24(21)37-27)16-7-8-19(20(28)13-16)26(32)31-9-11-36-12-10-31/h4-8,13-15H,9-12H2,1-3H3,(H,29,30).
What are the key properties of [2-fluoro-4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone?
[2-fluoro-4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 507.52 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[2-(3,4,5-trimethoxyanilino)-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 46880737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).