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1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one

C24H16F4N4O3 — CID 152915353

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one
SMILESO=C(Cc1ccc(F)c(C(F)(F)F)c1)C[C@@H]1[C@H]2Oc3ccc(Oc4ncnc5nc[nH]c45)cc3[C@@H]12
InChIInChI=1S/C24H16F4N4O3/c25-17-3-1-11(6-16(17)24(26,27)28)5-12(33)7-15-19-14-8-13(2-4-18(14)35-21(15)19)34-23-20-22(30-9-29-20)31-10-32-23/h1-4,6,8-10,15,19,21H,5,7H2,(H,29,30,31,32)/t15-,19-,21+/m0/s1
InChIKeyUIAFQJLQLBIRII-PAXLWEDBSA-N
MW484.41 g/mol
LogP4.98
Rot. Bonds6

About 1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one

1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 152915353) has the molecular formula C24H16F4N4O3 and a molecular weight of 484.41 g/mol. Its IUPAC name is 1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one
PubChem CID152915353
Molecular FormulaC24H16F4N4O3
Molecular Weight484.41 g/mol
Exact Mass484.12
IUPAC Name1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one
SMILESO=C(Cc1ccc(F)c(C(F)(F)F)c1)C[C@@H]1[C@H]2Oc3ccc(Oc4ncnc5nc[nH]c45)cc3[C@@H]12
InChIInChI=1S/C24H16F4N4O3/c25-17-3-1-11(6-16(17)24(26,27)28)5-12(33)7-15-19-14-8-13(2-4-18(14)35-21(15)19)34-23-20-22(30-9-29-20)31-10-32-23/h1-4,6,8-10,15,19,21H,5,7H2,(H,29,30,31,32)/t15-,19-,21+/m0/s1
InChIKeyUIAFQJLQLBIRII-PAXLWEDBSA-N
XLogP4.98
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.41
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one (CID 152915353) is 1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one is O=C(Cc1ccc(F)c(C(F)(F)F)c1)C[C@@H]1[C@H]2Oc3ccc(Oc4ncnc5nc[nH]c45)cc3[C@@H]12.
What is the InChIKey of 1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is UIAFQJLQLBIRII-PAXLWEDBSA-N. The full InChI is InChI=1S/C24H16F4N4O3/c25-17-3-1-11(6-16(17)24(26,27)28)5-12(33)7-15-19-14-8-13(2-4-18(14)35-21(15)19)34-23-20-22(30-9-29-20)31-10-32-23/h1-4,6,8-10,15,19,21H,5,7H2,(H,29,30,31,32)/t15-,19-,21+/m0/s1.
What are the key properties of 1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one?
1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 484.41 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 152915353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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