(3aS,6aS)-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

C26H24FN5O5 — CID 154679544

IUPAC(3aS,6aS)-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
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CC[C@H]6CNC(=O)[C@H]65)cc4)no3)c2cc1F
InChIInChI=1S/C26H24FN5O5/c1-35-8-9-36-21-12-20-17(10-18(21)27)23(30-29-20)22-11-19(31-37-22)14-2-4-15(5-3-14)26(34)32-7-6-16-13-28-25(33)24(16)32/h2-5,10-12,16,24H,6-9,13H2,1H3,(H,28,33)(H,29,30)/t16-,24-/m0/s1
InChIKeyLZAYRIVMSZBLPC-FYSMJZIKSA-N
MW505.51 g/mol
LogP3.01
Rot. Bonds7

About (3aS,6aS)-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

(3aS,6aS)-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 (PubChem CID 154679544) has the molecular formula C26H24FN5O5 and a molecular weight of 505.51 g/mol. Its IUPAC name is (3aS,6aS)-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.

Molecular Properties

Compound Name(3aS,6aS)-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
PubChem CID154679544
Molecular FormulaC26H24FN5O5
Molecular Weight505.51 g/mol
Exact Mass505.18
IUPAC Name(3aS,6aS)-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
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CC[C@H]6CNC(=O)[C@H]65)cc4)no3)c2cc1F
InChIInChI=1S/C26H24FN5O5/c1-35-8-9-36-21-12-20-17(10-18(21)27)23(30-29-20)22-11-19(31-37-22)14-2-4-15(5-3-14)26(34)32-7-6-16-13-28-25(33)24(16)32/h2-5,10-12,16,24H,6-9,13H2,1H3,(H,28,33)(H,29,30)/t16-,24-/m0/s1
InChIKeyLZAYRIVMSZBLPC-FYSMJZIKSA-N
XLogP3.01
TPSA122.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,6aS)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-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?
The IUPAC name of (3aS,6aS)-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 154679544) is (3aS,6aS)-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.
What is the SMILES notation for (3aS,6aS)-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?
The canonical SMILES for (3aS,6aS)-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 is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CC[C@H]6CNC(=O)[C@H]65)cc4)no3)c2cc1F.
What is the InChIKey of (3aS,6aS)-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?
The InChIKey is LZAYRIVMSZBLPC-FYSMJZIKSA-N. The full InChI is InChI=1S/C26H24FN5O5/c1-35-8-9-36-21-12-20-17(10-18(21)27)23(30-29-20)22-11-19(31-37-22)14-2-4-15(5-3-14)26(34)32-7-6-16-13-28-25(33)24(16)32/h2-5,10-12,16,24H,6-9,13H2,1H3,(H,28,33)(H,29,30)/t16-,24-/m0/s1.
What are the key properties of (3aS,6aS)-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?
(3aS,6aS)-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 has a molecular weight of 505.51 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-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 is sourced from PubChem (CID 154679544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).