5-[(3-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one

C16H14FNOS — CID 7117103

IUPAC5-[(3-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESO=C1CCSc2ccccc2N1Cc1cccc(F)c1
InChIInChI=1S/C16H14FNOS/c17-13-5-3-4-12(10-13)11-18-14-6-1-2-7-15(14)20-9-8-16(18)19/h1-7,10H,8-9,11H2
InChIKeyPFBFNWKHTXTZFI-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.85
Rot. Bonds2

About 5-[(3-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one

5-[(3-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 7117103) has the molecular formula C16H14FNOS and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID7117103
Molecular FormulaC16H14FNOS
Molecular Weight287.36 g/mol
Exact Mass287.08
IUPAC Name5-[(3-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESO=C1CCSc2ccccc2N1Cc1cccc(F)c1
InChIInChI=1S/C16H14FNOS/c17-13-5-3-4-12(10-13)11-18-14-6-1-2-7-15(14)20-9-8-16(18)19/h1-7,10H,8-9,11H2
InChIKeyPFBFNWKHTXTZFI-UHFFFAOYSA-N
XLogP3.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one (CID 7117103) is 5-[(3-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one is O=C1CCSc2ccccc2N1Cc1cccc(F)c1.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is PFBFNWKHTXTZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNOS/c17-13-5-3-4-12(10-13)11-18-14-6-1-2-7-15(14)20-9-8-16(18)19/h1-7,10H,8-9,11H2.
What are the key properties of 5-[(3-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
5-[(3-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 287.36 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 7117103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).