[3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(9H-xanthen-9-yl)methanone

C25H23NO4 — CID 16669891

IUPAC[3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(9H-xanthen-9-yl)methanone
SMILESO=C(C1c2ccccc2Oc2ccccc21)N1C2CCC1CC(O)(c1ccco1)C2
InChIInChI=1S/C25H23NO4/c27-24(23-18-6-1-3-8-20(18)30-21-9-4-2-7-19(21)23)26-16-11-12-17(26)15-25(28,14-16)22-10-5-13-29-22/h1-10,13,16-17,23,28H,11-12,14-15H2
InChIKeyXJZKHIMCXMYMMI-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.56
Rot. Bonds2

About [3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(9H-xanthen-9-yl)methanone

[3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(9H-xanthen-9-yl)methanone (PubChem CID 16669891) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is [3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(9H-xanthen-9-yl)methanone.

Molecular Properties

Compound Name[3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(9H-xanthen-9-yl)methanone
PubChem CID16669891
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name[3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(9H-xanthen-9-yl)methanone
SMILESO=C(C1c2ccccc2Oc2ccccc21)N1C2CCC1CC(O)(c1ccco1)C2
InChIInChI=1S/C25H23NO4/c27-24(23-18-6-1-3-8-20(18)30-21-9-4-2-7-19(21)23)26-16-11-12-17(26)15-25(28,14-16)22-10-5-13-29-22/h1-10,13,16-17,23,28H,11-12,14-15H2
InChIKeyXJZKHIMCXMYMMI-UHFFFAOYSA-N
XLogP4.56
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(9H-xanthen-9-yl)methanone?
The IUPAC name of [3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(9H-xanthen-9-yl)methanone (CID 16669891) is [3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(9H-xanthen-9-yl)methanone.
What is the SMILES notation for [3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(9H-xanthen-9-yl)methanone?
The canonical SMILES for [3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(9H-xanthen-9-yl)methanone is O=C(C1c2ccccc2Oc2ccccc21)N1C2CCC1CC(O)(c1ccco1)C2.
What is the InChIKey of [3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(9H-xanthen-9-yl)methanone?
The InChIKey is XJZKHIMCXMYMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c27-24(23-18-6-1-3-8-20(18)30-21-9-4-2-7-19(21)23)26-16-11-12-17(26)15-25(28,14-16)22-10-5-13-29-22/h1-10,13,16-17,23,28H,11-12,14-15H2.
What are the key properties of [3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(9H-xanthen-9-yl)methanone?
[3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(9H-xanthen-9-yl)methanone has a molecular weight of 401.46 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-(9H-xanthen-9-yl)methanone is sourced from PubChem (CID 16669891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).