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

C18H16FNOS — CID 42647051

IUPAC1-[2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2ccccc2SC1c1ccc(F)cc1
InChIInChI=1S/C18H16FNOS/c1-11-17(12(2)21)18(13-7-9-14(19)10-8-13)22-16-6-4-3-5-15(16)20-11/h3-10,18,20H,1-2H3
InChIKeyONTQOIVBWUSNCK-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.95
Rot. Bonds2

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

1-[2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone (PubChem CID 42647051) has the molecular formula C18H16FNOS and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
PubChem CID42647051
Molecular FormulaC18H16FNOS
Molecular Weight313.40 g/mol
Exact Mass313.09
IUPAC Name1-[2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2ccccc2SC1c1ccc(F)cc1
InChIInChI=1S/C18H16FNOS/c1-11-17(12(2)21)18(13-7-9-14(19)10-8-13)22-16-6-4-3-5-15(16)20-11/h3-10,18,20H,1-2H3
InChIKeyONTQOIVBWUSNCK-UHFFFAOYSA-N
XLogP4.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
The IUPAC name of 1-[2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone (CID 42647051) is 1-[2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
The canonical SMILES for 1-[2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone is CC(=O)C1=C(C)Nc2ccccc2SC1c1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
The InChIKey is ONTQOIVBWUSNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNOS/c1-11-17(12(2)21)18(13-7-9-14(19)10-8-13)22-16-6-4-3-5-15(16)20-11/h3-10,18,20H,1-2H3.
What are the key properties of 1-[2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone?
1-[2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone has a molecular weight of 313.40 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-4-methyl-2,5-dihydro-1,5-benzothiazepin-3-yl]ethanone is sourced from PubChem (CID 42647051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).