4-[3-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5-fluorophenyl]thiophene-2-carboxylic acid

C19H19FN2O3S — CID 170509133

IUPAC4-[3-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5-fluorophenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(F)cc(C(=O)N3C[C@@H]4CC[C@H]3CNC4)c2)cs1
InChIInChI=1S/C19H19FN2O3S/c20-15-4-12(14-6-17(19(24)25)26-10-14)3-13(5-15)18(23)22-9-11-1-2-16(22)8-21-7-11/h3-6,10-11,16,21H,1-2,7-9H2,(H,24,25)/t11-,16+/m1/s1
InChIKeyRLYMCRWRCAORST-BZNIZROVSA-N
MW374.44 g/mol
LogP3.08
Rot. Bonds3

About 4-[3-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5-fluorophenyl]thiophene-2-carboxylic acid

4-[3-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5-fluorophenyl]thiophene-2-carboxylic acid (PubChem CID 170509133) has the molecular formula C19H19FN2O3S and a molecular weight of 374.44 g/mol. Its IUPAC name is 4-[3-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5-fluorophenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5-fluorophenyl]thiophene-2-carboxylic acid
PubChem CID170509133
Molecular FormulaC19H19FN2O3S
Molecular Weight374.44 g/mol
Exact Mass374.11
IUPAC Name4-[3-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5-fluorophenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(F)cc(C(=O)N3C[C@@H]4CC[C@H]3CNC4)c2)cs1
InChIInChI=1S/C19H19FN2O3S/c20-15-4-12(14-6-17(19(24)25)26-10-14)3-13(5-15)18(23)22-9-11-1-2-16(22)8-21-7-11/h3-6,10-11,16,21H,1-2,7-9H2,(H,24,25)/t11-,16+/m1/s1
InChIKeyRLYMCRWRCAORST-BZNIZROVSA-N
XLogP3.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5-fluorophenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[3-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5-fluorophenyl]thiophene-2-carboxylic acid (CID 170509133) is 4-[3-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5-fluorophenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[3-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5-fluorophenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[3-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5-fluorophenyl]thiophene-2-carboxylic acid is O=C(O)c1cc(-c2cc(F)cc(C(=O)N3C[C@@H]4CC[C@H]3CNC4)c2)cs1.
What is the InChIKey of 4-[3-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5-fluorophenyl]thiophene-2-carboxylic acid?
The InChIKey is RLYMCRWRCAORST-BZNIZROVSA-N. The full InChI is InChI=1S/C19H19FN2O3S/c20-15-4-12(14-6-17(19(24)25)26-10-14)3-13(5-15)18(23)22-9-11-1-2-16(22)8-21-7-11/h3-6,10-11,16,21H,1-2,7-9H2,(H,24,25)/t11-,16+/m1/s1.
What are the key properties of 4-[3-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5-fluorophenyl]thiophene-2-carboxylic acid?
4-[3-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5-fluorophenyl]thiophene-2-carboxylic acid has a molecular weight of 374.44 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5-fluorophenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 170509133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).