(1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;oxalic acid

C28H26ClNO6 — CID 25130507

IUPAC(1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;oxalic acid
SMILESO=C(O)C(=O)O.OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccc3ccccc3c12
InChIInChI=1S/C26H24ClNO2.C2H2O4/c27-20-8-6-19(7-9-20)26(29)13-21-10-11-22(14-26)28(21)15-18-16-30-24-12-5-17-3-1-2-4-23(17)25(18)24;3-1(4)2(5)6/h1-9,12,16,21-22,29H,10-11,13-15H2;(H,3,4)(H,5,6)/t21-,22+,26?;
InChIKeyJFKKYSAJLDJYEL-DZYSRLNNSA-N
MW507.97 g/mol
LogP5.41
Rot. Bonds3

About (1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;oxalic acid

(1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;oxalic acid (PubChem CID 25130507) has the molecular formula C28H26ClNO6 and a molecular weight of 507.97 g/mol. Its IUPAC name is (1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;oxalic acid.

Molecular Properties

Compound Name(1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;oxalic acid
PubChem CID25130507
Molecular FormulaC28H26ClNO6
Molecular Weight507.97 g/mol
Exact Mass507.14
IUPAC Name(1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;oxalic acid
SMILESO=C(O)C(=O)O.OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccc3ccccc3c12
InChIInChI=1S/C26H24ClNO2.C2H2O4/c27-20-8-6-19(7-9-20)26(29)13-21-10-11-22(14-26)28(21)15-18-16-30-24-12-5-17-3-1-2-4-23(17)25(18)24;3-1(4)2(5)6/h1-9,12,16,21-22,29H,10-11,13-15H2;(H,3,4)(H,5,6)/t21-,22+,26?;
InChIKeyJFKKYSAJLDJYEL-DZYSRLNNSA-N
XLogP5.41
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.97
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;oxalic acid?
The IUPAC name of (1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;oxalic acid (CID 25130507) is (1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;oxalic acid.
What is the SMILES notation for (1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;oxalic acid?
The canonical SMILES for (1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;oxalic acid is O=C(O)C(=O)O.OC1(c2ccc(Cl)cc2)C[C@H]2CC[C@@H](C1)N2Cc1coc2ccc3ccccc3c12.
What is the InChIKey of (1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;oxalic acid?
The InChIKey is JFKKYSAJLDJYEL-DZYSRLNNSA-N. The full InChI is InChI=1S/C26H24ClNO2.C2H2O4/c27-20-8-6-19(7-9-20)26(29)13-21-10-11-22(14-26)28(21)15-18-16-30-24-12-5-17-3-1-2-4-23(17)25(18)24;3-1(4)2(5)6/h1-9,12,16,21-22,29H,10-11,13-15H2;(H,3,4)(H,5,6)/t21-,22+,26?;.
What are the key properties of (1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;oxalic acid?
(1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;oxalic acid has a molecular weight of 507.97 g/mol, XLogP of 5.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-(benzo[e][1]benzofuran-1-ylmethyl)-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;oxalic acid is sourced from PubChem (CID 25130507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).