[(3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone

C27H27FN4O5 — CID 154679490

IUPAC[(3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5C[C@H]6CCOC[C@H]6C5)cc4)no3)c2cc1F
InChIInChI=1S/C27H27FN4O5/c1-34-8-9-36-24-12-23-20(10-21(24)28)26(30-29-23)25-11-22(31-37-25)16-2-4-17(5-3-16)27(33)32-13-18-6-7-35-15-19(18)14-32/h2-5,10-12,18-19H,6-9,13-15H2,1H3,(H,29,30)/t18-,19-/m1/s1
InChIKeyRASPBDNVTCZLND-RTBURBONSA-N
MW506.53 g/mol
LogP4.16
Rot. Bonds7

About [(3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone

[(3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone (PubChem CID 154679490) has the molecular formula C27H27FN4O5 and a molecular weight of 506.53 g/mol. Its IUPAC name is [(3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone.

Molecular Properties

Compound Name[(3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone
PubChem CID154679490
Molecular FormulaC27H27FN4O5
Molecular Weight506.53 g/mol
Exact Mass506.20
IUPAC Name[(3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5C[C@H]6CCOC[C@H]6C5)cc4)no3)c2cc1F
InChIInChI=1S/C27H27FN4O5/c1-34-8-9-36-24-12-23-20(10-21(24)28)26(30-29-23)25-11-22(31-37-25)16-2-4-17(5-3-16)27(33)32-13-18-6-7-35-15-19(18)14-32/h2-5,10-12,18-19H,6-9,13-15H2,1H3,(H,29,30)/t18-,19-/m1/s1
InChIKeyRASPBDNVTCZLND-RTBURBONSA-N
XLogP4.16
TPSA102.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone?
The IUPAC name of [(3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone (CID 154679490) is [(3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone.
What is the SMILES notation for [(3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone?
The canonical SMILES for [(3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5C[C@H]6CCOC[C@H]6C5)cc4)no3)c2cc1F.
What is the InChIKey of [(3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone?
The InChIKey is RASPBDNVTCZLND-RTBURBONSA-N. The full InChI is InChI=1S/C27H27FN4O5/c1-34-8-9-36-24-12-23-20(10-21(24)28)26(30-29-23)25-11-22(31-37-25)16-2-4-17(5-3-16)27(33)32-13-18-6-7-35-15-19(18)14-32/h2-5,10-12,18-19H,6-9,13-15H2,1H3,(H,29,30)/t18-,19-/m1/s1.
What are the key properties of [(3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone?
[(3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone has a molecular weight of 506.53 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone is sourced from PubChem (CID 154679490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).