1-phenyl-4,5-dihydro-3H-[1,4]thiazepino[4,3-b]isoindol-7-one

C18H15NOS — CID 13459029

IUPAC1-phenyl-4,5-dihydro-3H-[1,4]thiazepino[4,3-b]isoindol-7-one
SMILESO=C1c2ccccc2C2=C(c3ccccc3)SCCCN12
InChIInChI=1S/C18H15NOS/c20-18-15-10-5-4-9-14(15)16-17(13-7-2-1-3-8-13)21-12-6-11-19(16)18/h1-5,7-10H,6,11-12H2
InChIKeyQTKPDTGUHYTZOP-UHFFFAOYSA-N
MW293.39 g/mol
LogP4.11
Rot. Bonds1

About 1-phenyl-4,5-dihydro-3H-[1,4]thiazepino[4,3-b]isoindol-7-one

1-phenyl-4,5-dihydro-3H-[1,4]thiazepino[4,3-b]isoindol-7-one (PubChem CID 13459029) has the molecular formula C18H15NOS and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-phenyl-4,5-dihydro-3H-[1,4]thiazepino[4,3-b]isoindol-7-one.

Molecular Properties

Compound Name1-phenyl-4,5-dihydro-3H-[1,4]thiazepino[4,3-b]isoindol-7-one
PubChem CID13459029
Molecular FormulaC18H15NOS
Molecular Weight293.39 g/mol
Exact Mass293.09
IUPAC Name1-phenyl-4,5-dihydro-3H-[1,4]thiazepino[4,3-b]isoindol-7-one
SMILESO=C1c2ccccc2C2=C(c3ccccc3)SCCCN12
InChIInChI=1S/C18H15NOS/c20-18-15-10-5-4-9-14(15)16-17(13-7-2-1-3-8-13)21-12-6-11-19(16)18/h1-5,7-10H,6,11-12H2
InChIKeyQTKPDTGUHYTZOP-UHFFFAOYSA-N
XLogP4.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4,5-dihydro-3H-[1,4]thiazepino[4,3-b]isoindol-7-one?
The IUPAC name of 1-phenyl-4,5-dihydro-3H-[1,4]thiazepino[4,3-b]isoindol-7-one (CID 13459029) is 1-phenyl-4,5-dihydro-3H-[1,4]thiazepino[4,3-b]isoindol-7-one.
What is the SMILES notation for 1-phenyl-4,5-dihydro-3H-[1,4]thiazepino[4,3-b]isoindol-7-one?
The canonical SMILES for 1-phenyl-4,5-dihydro-3H-[1,4]thiazepino[4,3-b]isoindol-7-one is O=C1c2ccccc2C2=C(c3ccccc3)SCCCN12.
What is the InChIKey of 1-phenyl-4,5-dihydro-3H-[1,4]thiazepino[4,3-b]isoindol-7-one?
The InChIKey is QTKPDTGUHYTZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NOS/c20-18-15-10-5-4-9-14(15)16-17(13-7-2-1-3-8-13)21-12-6-11-19(16)18/h1-5,7-10H,6,11-12H2.
What are the key properties of 1-phenyl-4,5-dihydro-3H-[1,4]thiazepino[4,3-b]isoindol-7-one?
1-phenyl-4,5-dihydro-3H-[1,4]thiazepino[4,3-b]isoindol-7-one has a molecular weight of 293.39 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4,5-dihydro-3H-[1,4]thiazepino[4,3-b]isoindol-7-one is sourced from PubChem (CID 13459029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).