[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-chloro-5-fluorophenyl)methanone

C21H21ClFNO2 — CID 154564761

IUPAC[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-chloro-5-fluorophenyl)methanone
SMILESO=C(c1cc(F)ccc1Cl)N1[C@H]2CC[C@@H]1[C@@](CO)(Cc1ccccc1)C2
InChIInChI=1S/C21H21ClFNO2/c22-18-8-6-15(23)10-17(18)20(26)24-16-7-9-19(24)21(12-16,13-25)11-14-4-2-1-3-5-14/h1-6,8,10,16,19,25H,7,9,11-13H2/t16-,19+,21-/m0/s1
InChIKeyFABDFZXMLNIIFH-SCWSEQNSSA-N
MW373.86 g/mol
LogP4.08
Rot. Bonds4

About [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-chloro-5-fluorophenyl)methanone

[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-chloro-5-fluorophenyl)methanone (PubChem CID 154564761) has the molecular formula C21H21ClFNO2 and a molecular weight of 373.86 g/mol. Its IUPAC name is [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-chloro-5-fluorophenyl)methanone.

Molecular Properties

Compound Name[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-chloro-5-fluorophenyl)methanone
PubChem CID154564761
Molecular FormulaC21H21ClFNO2
Molecular Weight373.86 g/mol
Exact Mass373.12
IUPAC Name[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-chloro-5-fluorophenyl)methanone
SMILESO=C(c1cc(F)ccc1Cl)N1[C@H]2CC[C@@H]1[C@@](CO)(Cc1ccccc1)C2
InChIInChI=1S/C21H21ClFNO2/c22-18-8-6-15(23)10-17(18)20(26)24-16-7-9-19(24)21(12-16,13-25)11-14-4-2-1-3-5-14/h1-6,8,10,16,19,25H,7,9,11-13H2/t16-,19+,21-/m0/s1
InChIKeyFABDFZXMLNIIFH-SCWSEQNSSA-N
XLogP4.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-chloro-5-fluorophenyl)methanone?
The IUPAC name of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-chloro-5-fluorophenyl)methanone (CID 154564761) is [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-chloro-5-fluorophenyl)methanone.
What is the SMILES notation for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-chloro-5-fluorophenyl)methanone?
The canonical SMILES for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-chloro-5-fluorophenyl)methanone is O=C(c1cc(F)ccc1Cl)N1[C@H]2CC[C@@H]1[C@@](CO)(Cc1ccccc1)C2.
What is the InChIKey of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-chloro-5-fluorophenyl)methanone?
The InChIKey is FABDFZXMLNIIFH-SCWSEQNSSA-N. The full InChI is InChI=1S/C21H21ClFNO2/c22-18-8-6-15(23)10-17(18)20(26)24-16-7-9-19(24)21(12-16,13-25)11-14-4-2-1-3-5-14/h1-6,8,10,16,19,25H,7,9,11-13H2/t16-,19+,21-/m0/s1.
What are the key properties of [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-chloro-5-fluorophenyl)methanone?
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-chloro-5-fluorophenyl)methanone has a molecular weight of 373.86 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-chloro-5-fluorophenyl)methanone is sourced from PubChem (CID 154564761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).