4-(4-fluorobenzoyl)-6-hydroxy-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one

C17H17FN2O3S — CID 118738617

IUPAC4-(4-fluorobenzoyl)-6-hydroxy-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2ccc(F)cc2)CC(O)CN1Cc1cccs1
InChIInChI=1S/C17H17FN2O3S/c18-13-5-3-12(4-6-13)17(23)20-9-14(21)8-19(16(22)11-20)10-15-2-1-7-24-15/h1-7,14,21H,8-11H2
InChIKeyYULSCWLZOZBGNC-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.73
Rot. Bonds3

About 4-(4-fluorobenzoyl)-6-hydroxy-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one

4-(4-fluorobenzoyl)-6-hydroxy-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one (PubChem CID 118738617) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is 4-(4-fluorobenzoyl)-6-hydroxy-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(4-fluorobenzoyl)-6-hydroxy-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one
PubChem CID118738617
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Name4-(4-fluorobenzoyl)-6-hydroxy-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2ccc(F)cc2)CC(O)CN1Cc1cccs1
InChIInChI=1S/C17H17FN2O3S/c18-13-5-3-12(4-6-13)17(23)20-9-14(21)8-19(16(22)11-20)10-15-2-1-7-24-15/h1-7,14,21H,8-11H2
InChIKeyYULSCWLZOZBGNC-UHFFFAOYSA-N
XLogP1.73
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorobenzoyl)-6-hydroxy-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(4-fluorobenzoyl)-6-hydroxy-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one (CID 118738617) is 4-(4-fluorobenzoyl)-6-hydroxy-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(4-fluorobenzoyl)-6-hydroxy-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(4-fluorobenzoyl)-6-hydroxy-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one is O=C1CN(C(=O)c2ccc(F)cc2)CC(O)CN1Cc1cccs1.
What is the InChIKey of 4-(4-fluorobenzoyl)-6-hydroxy-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one?
The InChIKey is YULSCWLZOZBGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c18-13-5-3-12(4-6-13)17(23)20-9-14(21)8-19(16(22)11-20)10-15-2-1-7-24-15/h1-7,14,21H,8-11H2.
What are the key properties of 4-(4-fluorobenzoyl)-6-hydroxy-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one?
4-(4-fluorobenzoyl)-6-hydroxy-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one has a molecular weight of 348.40 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorobenzoyl)-6-hydroxy-1-(thiophen-2-ylmethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 118738617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).