[(2R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone

C23H21FN2O2S — CID 122184043

IUPAC[(2R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone
SMILESO=C(c1ccccc1-c1cccs1)N1C2CCC1[C@H](COc1ccc(F)cn1)C2
InChIInChI=1S/C23H21FN2O2S/c24-16-7-10-22(25-13-16)28-14-15-12-17-8-9-20(15)26(17)23(27)19-5-2-1-4-18(19)21-6-3-11-29-21/h1-7,10-11,13,15,17,20H,8-9,12,14H2/t15-,17?,20?/m0/s1
InChIKeyJIEFEDOEWSOKJT-FVWXCPNNSA-N
MW408.50 g/mol
LogP5.02
Rot. Bonds5

About [(2R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone

[(2R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone (PubChem CID 122184043) has the molecular formula C23H21FN2O2S and a molecular weight of 408.50 g/mol. Its IUPAC name is [(2R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(2R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone
PubChem CID122184043
Molecular FormulaC23H21FN2O2S
Molecular Weight408.50 g/mol
Exact Mass408.13
IUPAC Name[(2R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone
SMILESO=C(c1ccccc1-c1cccs1)N1C2CCC1[C@H](COc1ccc(F)cn1)C2
InChIInChI=1S/C23H21FN2O2S/c24-16-7-10-22(25-13-16)28-14-15-12-17-8-9-20(15)26(17)23(27)19-5-2-1-4-18(19)21-6-3-11-29-21/h1-7,10-11,13,15,17,20H,8-9,12,14H2/t15-,17?,20?/m0/s1
InChIKeyJIEFEDOEWSOKJT-FVWXCPNNSA-N
XLogP5.02
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone?
The IUPAC name of [(2R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone (CID 122184043) is [(2R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone.
What is the SMILES notation for [(2R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [(2R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone is O=C(c1ccccc1-c1cccs1)N1C2CCC1[C@H](COc1ccc(F)cn1)C2.
What is the InChIKey of [(2R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone?
The InChIKey is JIEFEDOEWSOKJT-FVWXCPNNSA-N. The full InChI is InChI=1S/C23H21FN2O2S/c24-16-7-10-22(25-13-16)28-14-15-12-17-8-9-20(15)26(17)23(27)19-5-2-1-4-18(19)21-6-3-11-29-21/h1-7,10-11,13,15,17,20H,8-9,12,14H2/t15-,17?,20?/m0/s1.
What are the key properties of [(2R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone?
[(2R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone has a molecular weight of 408.50 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 122184043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).