[(1S,2R,4R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone

C23H21FN2O2S — CID 90411879

IUPAC[(1S,2R,4R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone
SMILESO=C(c1ccccc1-c1cccs1)N1[C@@H]2CC[C@H]1[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-VPWXQRGCSA-N
MW408.50 g/mol
LogP5.02
Rot. Bonds5

About [(1S,2R,4R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone

[(1S,2R,4R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone (PubChem CID 90411879) has the molecular formula C23H21FN2O2S and a molecular weight of 408.50 g/mol. Its IUPAC name is [(1S,2R,4R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(1S,2R,4R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone
PubChem CID90411879
Molecular FormulaC23H21FN2O2S
Molecular Weight408.50 g/mol
Exact Mass408.13
IUPAC Name[(1S,2R,4R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone
SMILESO=C(c1ccccc1-c1cccs1)N1[C@@H]2CC[C@H]1[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-VPWXQRGCSA-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

Analyze [(1S,2R,4R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone with MolForge

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Related Compounds

CID 90411877
CID 90411877
CID 25124487
CID 25124487
CID 122184043
CID 122184043
CID 46199463
CID 46199463
CID 90412278
CID 90412278
CID 90412573
CID 90412573
CID 90412899
CID 90412899
CID 90442495
CID 90442495
CID 90442496
CID 90442496
CID 91897538
CID 91897538
CID 25124488
CID 25124488
CID 25126516
CID 25126516

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone?
The IUPAC name of [(1S,2R,4R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone (CID 90411879) is [(1S,2R,4R)-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 [(1S,2R,4R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone?
The canonical SMILES for [(1S,2R,4R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone is O=C(c1ccccc1-c1cccs1)N1[C@@H]2CC[C@H]1[C@H](COc1ccc(F)cn1)C2.
What is the InChIKey of [(1S,2R,4R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone?
The InChIKey is JIEFEDOEWSOKJT-VPWXQRGCSA-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 [(1S,2R,4R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone?
[(1S,2R,4R)-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 [(1S,2R,4R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-thiophen-2-ylphenyl)methanone is sourced from PubChem (CID 90411879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).