3-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one

C21H20FN5O2S — CID 16570874

IUPAC3-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
SMILESO=C(c1ccc(F)cc1)N1CCCCC(Sc2nnnn2Cc2ccccc2)C1=O
InChIInChI=1S/C21H20FN5O2S/c22-17-11-9-16(10-12-17)19(28)26-13-5-4-8-18(20(26)29)30-21-23-24-25-27(21)14-15-6-2-1-3-7-15/h1-3,6-7,9-12,18H,4-5,8,13-14H2
InChIKeyKTKOYWNHXPILEL-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.17
Rot. Bonds5

About 3-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one

3-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one (PubChem CID 16570874) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one.

Molecular Properties

Compound Name3-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
PubChem CID16570874
Molecular FormulaC21H20FN5O2S
Molecular Weight425.49 g/mol
Exact Mass425.13
IUPAC Name3-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
SMILESO=C(c1ccc(F)cc1)N1CCCCC(Sc2nnnn2Cc2ccccc2)C1=O
InChIInChI=1S/C21H20FN5O2S/c22-17-11-9-16(10-12-17)19(28)26-13-5-4-8-18(20(26)29)30-21-23-24-25-27(21)14-15-6-2-1-3-7-15/h1-3,6-7,9-12,18H,4-5,8,13-14H2
InChIKeyKTKOYWNHXPILEL-UHFFFAOYSA-N
XLogP3.17
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one?
The IUPAC name of 3-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one (CID 16570874) is 3-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one.
What is the SMILES notation for 3-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one?
The canonical SMILES for 3-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one is O=C(c1ccc(F)cc1)N1CCCCC(Sc2nnnn2Cc2ccccc2)C1=O.
What is the InChIKey of 3-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one?
The InChIKey is KTKOYWNHXPILEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c22-17-11-9-16(10-12-17)19(28)26-13-5-4-8-18(20(26)29)30-21-23-24-25-27(21)14-15-6-2-1-3-7-15/h1-3,6-7,9-12,18H,4-5,8,13-14H2.
What are the key properties of 3-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one?
3-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one has a molecular weight of 425.49 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyltetrazol-5-yl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one is sourced from PubChem (CID 16570874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).