1-[(1R,5S)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-fluorophenyl)ethane-1,2-dione

C21H19ClFNO3 — CID 167822777

IUPAC1-[(1R,5S)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-fluorophenyl)ethane-1,2-dione
SMILESO=C(C(=O)N1[C@@H]2CC[C@H]1CC(O)(c1ccc(Cl)cc1)C2)c1ccc(F)cc1
InChIInChI=1S/C21H19ClFNO3/c22-15-5-3-14(4-6-15)21(27)11-17-9-10-18(12-21)24(17)20(26)19(25)13-1-7-16(23)8-2-13/h1-8,17-18,27H,9-12H2/t17-,18+,21?
InChIKeyOZVPZMOEBZNTFF-HTZLVSCSSA-N
MW387.84 g/mol
LogP3.70
Rot. Bonds3

About 1-[(1R,5S)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-fluorophenyl)ethane-1,2-dione

1-[(1R,5S)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-fluorophenyl)ethane-1,2-dione (PubChem CID 167822777) has the molecular formula C21H19ClFNO3 and a molecular weight of 387.84 g/mol. Its IUPAC name is 1-[(1R,5S)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-fluorophenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(1R,5S)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-fluorophenyl)ethane-1,2-dione
PubChem CID167822777
Molecular FormulaC21H19ClFNO3
Molecular Weight387.84 g/mol
Exact Mass387.10
IUPAC Name1-[(1R,5S)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-fluorophenyl)ethane-1,2-dione
SMILESO=C(C(=O)N1[C@@H]2CC[C@H]1CC(O)(c1ccc(Cl)cc1)C2)c1ccc(F)cc1
InChIInChI=1S/C21H19ClFNO3/c22-15-5-3-14(4-6-15)21(27)11-17-9-10-18(12-21)24(17)20(26)19(25)13-1-7-16(23)8-2-13/h1-8,17-18,27H,9-12H2/t17-,18+,21?
InChIKeyOZVPZMOEBZNTFF-HTZLVSCSSA-N
XLogP3.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[(1R,5S)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-fluorophenyl)ethane-1,2-dione?
The IUPAC name of 1-[(1R,5S)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-fluorophenyl)ethane-1,2-dione (CID 167822777) is 1-[(1R,5S)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-fluorophenyl)ethane-1,2-dione.
What is the SMILES notation for 1-[(1R,5S)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-fluorophenyl)ethane-1,2-dione?
The canonical SMILES for 1-[(1R,5S)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-fluorophenyl)ethane-1,2-dione is O=C(C(=O)N1[C@@H]2CC[C@H]1CC(O)(c1ccc(Cl)cc1)C2)c1ccc(F)cc1.
What is the InChIKey of 1-[(1R,5S)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-fluorophenyl)ethane-1,2-dione?
The InChIKey is OZVPZMOEBZNTFF-HTZLVSCSSA-N. The full InChI is InChI=1S/C21H19ClFNO3/c22-15-5-3-14(4-6-15)21(27)11-17-9-10-18(12-21)24(17)20(26)19(25)13-1-7-16(23)8-2-13/h1-8,17-18,27H,9-12H2/t17-,18+,21?.
What are the key properties of 1-[(1R,5S)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-fluorophenyl)ethane-1,2-dione?
1-[(1R,5S)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-fluorophenyl)ethane-1,2-dione has a molecular weight of 387.84 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(4-fluorophenyl)ethane-1,2-dione is sourced from PubChem (CID 167822777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).