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

C27H28FN5O5 — CID 154679461

IUPAC[4-[3-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CC(N6CCOCC6)C5)cc4)on3)c2cc1F
InChIInChI=1S/C27H28FN5O5/c1-35-10-11-37-25-13-22-20(12-21(25)28)26(30-29-22)23-14-24(38-31-23)17-2-4-18(5-3-17)27(34)33-15-19(16-33)32-6-8-36-9-7-32/h2-5,12-14,19H,6-11,15-16H2,1H3,(H,29,30)
InChIKeyDNRSJTIVMBKAOG-UHFFFAOYSA-N
MW521.55 g/mol
LogP3.21
Rot. Bonds8

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

[4-[3-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone (PubChem CID 154679461) has the molecular formula C27H28FN5O5 and a molecular weight of 521.55 g/mol. Its IUPAC name is [4-[3-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[3-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone
PubChem CID154679461
Molecular FormulaC27H28FN5O5
Molecular Weight521.55 g/mol
Exact Mass521.21
IUPAC Name[4-[3-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CC(N6CCOCC6)C5)cc4)on3)c2cc1F
InChIInChI=1S/C27H28FN5O5/c1-35-10-11-37-25-13-22-20(12-21(25)28)26(30-29-22)23-14-24(38-31-23)17-2-4-18(5-3-17)27(34)33-15-19(16-33)32-6-8-36-9-7-32/h2-5,12-14,19H,6-11,15-16H2,1H3,(H,29,30)
InChIKeyDNRSJTIVMBKAOG-UHFFFAOYSA-N
XLogP3.21
TPSA105.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of [4-[3-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone?
The IUPAC name of [4-[3-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone (CID 154679461) is [4-[3-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone.
What is the SMILES notation for [4-[3-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone?
The canonical SMILES for [4-[3-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CC(N6CCOCC6)C5)cc4)on3)c2cc1F.
What is the InChIKey of [4-[3-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone?
The InChIKey is DNRSJTIVMBKAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O5/c1-35-10-11-37-25-13-22-20(12-21(25)28)26(30-29-22)23-14-24(38-31-23)17-2-4-18(5-3-17)27(34)33-15-19(16-33)32-6-8-36-9-7-32/h2-5,12-14,19H,6-11,15-16H2,1H3,(H,29,30).
What are the key properties of [4-[3-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone?
[4-[3-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone has a molecular weight of 521.55 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone is sourced from PubChem (CID 154679461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).