[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(3S)-3-methylmorpholin-4-yl]methanone

C25H25FN4O5 — CID 154679458

IUPAC[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(3S)-3-methylmorpholin-4-yl]methanone
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CCOC[C@@H]5C)cc4)no3)c2cc1F
InChIInChI=1S/C25H25FN4O5/c1-15-14-33-8-7-30(15)25(31)17-5-3-16(4-6-17)20-12-23(35-29-20)24-18-11-19(26)22(34-10-9-32-2)13-21(18)27-28-24/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,27,28)/t15-/m0/s1
InChIKeyQZQYSMOSKIBREU-HNNXBMFYSA-N
MW480.50 g/mol
LogP3.91
Rot. Bonds7

About [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(3S)-3-methylmorpholin-4-yl]methanone

[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(3S)-3-methylmorpholin-4-yl]methanone (PubChem CID 154679458) has the molecular formula C25H25FN4O5 and a molecular weight of 480.50 g/mol. Its IUPAC name is [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(3S)-3-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(3S)-3-methylmorpholin-4-yl]methanone
PubChem CID154679458
Molecular FormulaC25H25FN4O5
Molecular Weight480.50 g/mol
Exact Mass480.18
IUPAC Name[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(3S)-3-methylmorpholin-4-yl]methanone
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CCOC[C@@H]5C)cc4)no3)c2cc1F
InChIInChI=1S/C25H25FN4O5/c1-15-14-33-8-7-30(15)25(31)17-5-3-16(4-6-17)20-12-23(35-29-20)24-18-11-19(26)22(34-10-9-32-2)13-21(18)27-28-24/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,27,28)/t15-/m0/s1
InChIKeyQZQYSMOSKIBREU-HNNXBMFYSA-N
XLogP3.91
TPSA102.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The IUPAC name of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(3S)-3-methylmorpholin-4-yl]methanone (CID 154679458) is [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(3S)-3-methylmorpholin-4-yl]methanone.
What is the SMILES notation for [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The canonical SMILES for [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(3S)-3-methylmorpholin-4-yl]methanone is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CCOC[C@@H]5C)cc4)no3)c2cc1F.
What is the InChIKey of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The InChIKey is QZQYSMOSKIBREU-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H25FN4O5/c1-15-14-33-8-7-30(15)25(31)17-5-3-16(4-6-17)20-12-23(35-29-20)24-18-11-19(26)22(34-10-9-32-2)13-21(18)27-28-24/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,27,28)/t15-/m0/s1.
What are the key properties of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(3S)-3-methylmorpholin-4-yl]methanone?
[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(3S)-3-methylmorpholin-4-yl]methanone has a molecular weight of 480.50 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(3S)-3-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 154679458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).