5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]phenyl]-1,2-oxazole

C27H30FN5O4 — CID 155067519

IUPAC5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]phenyl]-1,2-oxazole
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(N5CCCN(C6COC6)CC5)cc4)no3)c2cc1F
InChIInChI=1S/C27H30FN5O4/c1-34-11-12-36-25-15-24-21(13-22(25)28)27(30-29-24)26-14-23(31-37-26)18-3-5-19(6-4-18)32-7-2-8-33(10-9-32)20-16-35-17-20/h3-6,13-15,20H,2,7-12,16-17H2,1H3,(H,29,30)
InChIKeyBXQPOERDPFTUDP-UHFFFAOYSA-N
MW507.57 g/mol
LogP3.96
Rot. Bonds8

About 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]phenyl]-1,2-oxazole

5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]phenyl]-1,2-oxazole (PubChem CID 155067519) has the molecular formula C27H30FN5O4 and a molecular weight of 507.57 g/mol. Its IUPAC name is 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]phenyl]-1,2-oxazole
PubChem CID155067519
Molecular FormulaC27H30FN5O4
Molecular Weight507.57 g/mol
Exact Mass507.23
IUPAC Name5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]phenyl]-1,2-oxazole
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(N5CCCN(C6COC6)CC5)cc4)no3)c2cc1F
InChIInChI=1S/C27H30FN5O4/c1-34-11-12-36-25-15-24-21(13-22(25)28)27(30-29-24)26-14-23(31-37-26)18-3-5-19(6-4-18)32-7-2-8-33(10-9-32)20-16-35-17-20/h3-6,13-15,20H,2,7-12,16-17H2,1H3,(H,29,30)
InChIKeyBXQPOERDPFTUDP-UHFFFAOYSA-N
XLogP3.96
TPSA88.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]morpholine
CID 155067309
4-[1-[5-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-3-yl]morpholine
CID 154679788
3-[4-[(3aS,6aS)-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole
CID 154679523
4-[5-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]morpholine
CID 154679547
4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N-(1-methylazetidin-3-yl)benzamide
CID 154679649
[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone
CID 154679631
[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone
CID 154679488
[4-[3-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]-morpholin-4-ylmethanone
CID 154679620
1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]-2,3,3a,4,5,6a-hexahydropyrrolo[2,3-c]pyrrol-6-one
CID 155059398
5-[5-chloro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole
CID 154679859
[4-[5-(5-fluoro-6-methoxy-1H-indazol-3-yl)-1,2-oxazol-3-yl]phenyl]-piperazin-1-ylmethanone
CID 154679550
[4-[4-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]triazol-1-yl]phenyl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 155067285

Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]phenyl]-1,2-oxazole?
The IUPAC name of 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]phenyl]-1,2-oxazole (CID 155067519) is 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]phenyl]-1,2-oxazole.
What is the SMILES notation for 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]phenyl]-1,2-oxazole?
The canonical SMILES for 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]phenyl]-1,2-oxazole is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(N5CCCN(C6COC6)CC5)cc4)no3)c2cc1F.
What is the InChIKey of 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]phenyl]-1,2-oxazole?
The InChIKey is BXQPOERDPFTUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O4/c1-34-11-12-36-25-15-24-21(13-22(25)28)27(30-29-24)26-14-23(31-37-26)18-3-5-19(6-4-18)32-7-2-8-33(10-9-32)20-16-35-17-20/h3-6,13-15,20H,2,7-12,16-17H2,1H3,(H,29,30).
What are the key properties of 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]phenyl]-1,2-oxazole?
5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]phenyl]-1,2-oxazole has a molecular weight of 507.57 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]phenyl]-1,2-oxazole is sourced from PubChem (CID 155067519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).