(Z)-7-[(1R,2R,5S)-2-fluoro-5-(quinolin-8-ylsulfonylamino)cyclopentyl]hept-5-enoic acid

C21H25FN2O4S — CID 122197353

IUPAC(Z)-7-[(1R,2R,5S)-2-fluoro-5-(quinolin-8-ylsulfonylamino)cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@H](F)CC[C@@H]1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C21H25FN2O4S/c22-17-12-13-18(16(17)9-3-1-2-4-11-20(25)26)24-29(27,28)19-10-5-7-15-8-6-14-23-21(15)19/h1,3,5-8,10,14,16-18,24H,2,4,9,11-13H2,(H,25,26)/b3-1-/t16-,17+,18-/m0/s1
InChIKeyWQRIRZONRYDKCT-ALVNHBQLSA-N
MW420.51 g/mol
LogP3.83
Rot. Bonds9

About (Z)-7-[(1R,2R,5S)-2-fluoro-5-(quinolin-8-ylsulfonylamino)cyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,5S)-2-fluoro-5-(quinolin-8-ylsulfonylamino)cyclopentyl]hept-5-enoic acid (PubChem CID 122197353) has the molecular formula C21H25FN2O4S and a molecular weight of 420.51 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,5S)-2-fluoro-5-(quinolin-8-ylsulfonylamino)cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,5S)-2-fluoro-5-(quinolin-8-ylsulfonylamino)cyclopentyl]hept-5-enoic acid
PubChem CID122197353
Molecular FormulaC21H25FN2O4S
Molecular Weight420.51 g/mol
Exact Mass420.15
IUPAC Name(Z)-7-[(1R,2R,5S)-2-fluoro-5-(quinolin-8-ylsulfonylamino)cyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@H](F)CC[C@@H]1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C21H25FN2O4S/c22-17-12-13-18(16(17)9-3-1-2-4-11-20(25)26)24-29(27,28)19-10-5-7-15-8-6-14-23-21(15)19/h1,3,5-8,10,14,16-18,24H,2,4,9,11-13H2,(H,25,26)/b3-1-/t16-,17+,18-/m0/s1
InChIKeyWQRIRZONRYDKCT-ALVNHBQLSA-N
XLogP3.83
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,5S)-2-fluoro-5-(quinolin-8-ylsulfonylamino)cyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,5S)-2-fluoro-5-(quinolin-8-ylsulfonylamino)cyclopentyl]hept-5-enoic acid (CID 122197353) is (Z)-7-[(1R,2R,5S)-2-fluoro-5-(quinolin-8-ylsulfonylamino)cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,5S)-2-fluoro-5-(quinolin-8-ylsulfonylamino)cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,5S)-2-fluoro-5-(quinolin-8-ylsulfonylamino)cyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1[C@H](F)CC[C@@H]1NS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of (Z)-7-[(1R,2R,5S)-2-fluoro-5-(quinolin-8-ylsulfonylamino)cyclopentyl]hept-5-enoic acid?
The InChIKey is WQRIRZONRYDKCT-ALVNHBQLSA-N. The full InChI is InChI=1S/C21H25FN2O4S/c22-17-12-13-18(16(17)9-3-1-2-4-11-20(25)26)24-29(27,28)19-10-5-7-15-8-6-14-23-21(15)19/h1,3,5-8,10,14,16-18,24H,2,4,9,11-13H2,(H,25,26)/b3-1-/t16-,17+,18-/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,5S)-2-fluoro-5-(quinolin-8-ylsulfonylamino)cyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,5S)-2-fluoro-5-(quinolin-8-ylsulfonylamino)cyclopentyl]hept-5-enoic acid has a molecular weight of 420.51 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,5S)-2-fluoro-5-(quinolin-8-ylsulfonylamino)cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 122197353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).