3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one

C22H22FN3O3S — CID 16578071

IUPAC3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
SMILESCCOc1ccc2nc(SC3CCCCN(C(=O)c4ccc(F)cc4)C3=O)[nH]c2c1
InChIInChI=1S/C22H22FN3O3S/c1-2-29-16-10-11-17-18(13-16)25-22(24-17)30-19-5-3-4-12-26(21(19)28)20(27)14-6-8-15(23)9-7-14/h6-11,13,19H,2-5,12H2,1H3,(H,24,25)
InChIKeyPKNLCSVUTFRMLN-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.41
Rot. Bonds5

About 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one

3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one (PubChem CID 16578071) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one.

Molecular Properties

Compound Name3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
PubChem CID16578071
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one
SMILESCCOc1ccc2nc(SC3CCCCN(C(=O)c4ccc(F)cc4)C3=O)[nH]c2c1
InChIInChI=1S/C22H22FN3O3S/c1-2-29-16-10-11-17-18(13-16)25-22(24-17)30-19-5-3-4-12-26(21(19)28)20(27)14-6-8-15(23)9-7-14/h6-11,13,19H,2-5,12H2,1H3,(H,24,25)
InChIKeyPKNLCSVUTFRMLN-UHFFFAOYSA-N
XLogP4.41
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one?
The IUPAC name of 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one (CID 16578071) is 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one.
What is the SMILES notation for 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one?
The canonical SMILES for 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one is CCOc1ccc2nc(SC3CCCCN(C(=O)c4ccc(F)cc4)C3=O)[nH]c2c1.
What is the InChIKey of 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one?
The InChIKey is PKNLCSVUTFRMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-2-29-16-10-11-17-18(13-16)25-22(24-17)30-19-5-3-4-12-26(21(19)28)20(27)14-6-8-15(23)9-7-14/h6-11,13,19H,2-5,12H2,1H3,(H,24,25).
What are the key properties of 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one?
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one has a molecular weight of 427.50 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-fluorobenzoyl)azepan-2-one is sourced from PubChem (CID 16578071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).