9-fluoro-3-propan-2-yl-11H-benzo[c][1,5]benzothiazepin-6-one

C16H14FNOS — CID 91450082

IUPAC9-fluoro-3-propan-2-yl-11H-benzo[c][1,5]benzothiazepin-6-one
SMILESCC(C)c1ccc2c(c1)SC(=O)c1ccc(F)cc1N2
InChIInChI=1S/C16H14FNOS/c1-9(2)10-3-6-13-15(7-10)20-16(19)12-5-4-11(17)8-14(12)18-13/h3-9,18H,1-2H3
InChIKeyRQHDSWBVZSDDNT-UHFFFAOYSA-N
MW287.36 g/mol
LogP4.94
Rot. Bonds1

About 9-fluoro-3-propan-2-yl-11H-benzo[c][1,5]benzothiazepin-6-one

9-fluoro-3-propan-2-yl-11H-benzo[c][1,5]benzothiazepin-6-one (PubChem CID 91450082) has the molecular formula C16H14FNOS and a molecular weight of 287.36 g/mol. Its IUPAC name is 9-fluoro-3-propan-2-yl-11H-benzo[c][1,5]benzothiazepin-6-one.

Molecular Properties

Compound Name9-fluoro-3-propan-2-yl-11H-benzo[c][1,5]benzothiazepin-6-one
PubChem CID91450082
Molecular FormulaC16H14FNOS
Molecular Weight287.36 g/mol
Exact Mass287.08
IUPAC Name9-fluoro-3-propan-2-yl-11H-benzo[c][1,5]benzothiazepin-6-one
SMILESCC(C)c1ccc2c(c1)SC(=O)c1ccc(F)cc1N2
InChIInChI=1S/C16H14FNOS/c1-9(2)10-3-6-13-15(7-10)20-16(19)12-5-4-11(17)8-14(12)18-13/h3-9,18H,1-2H3
InChIKeyRQHDSWBVZSDDNT-UHFFFAOYSA-N
XLogP4.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-3-propan-2-yl-11H-benzo[c][1,5]benzothiazepin-6-one?
The IUPAC name of 9-fluoro-3-propan-2-yl-11H-benzo[c][1,5]benzothiazepin-6-one (CID 91450082) is 9-fluoro-3-propan-2-yl-11H-benzo[c][1,5]benzothiazepin-6-one.
What is the SMILES notation for 9-fluoro-3-propan-2-yl-11H-benzo[c][1,5]benzothiazepin-6-one?
The canonical SMILES for 9-fluoro-3-propan-2-yl-11H-benzo[c][1,5]benzothiazepin-6-one is CC(C)c1ccc2c(c1)SC(=O)c1ccc(F)cc1N2.
What is the InChIKey of 9-fluoro-3-propan-2-yl-11H-benzo[c][1,5]benzothiazepin-6-one?
The InChIKey is RQHDSWBVZSDDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNOS/c1-9(2)10-3-6-13-15(7-10)20-16(19)12-5-4-11(17)8-14(12)18-13/h3-9,18H,1-2H3.
What are the key properties of 9-fluoro-3-propan-2-yl-11H-benzo[c][1,5]benzothiazepin-6-one?
9-fluoro-3-propan-2-yl-11H-benzo[c][1,5]benzothiazepin-6-one has a molecular weight of 287.36 g/mol, XLogP of 4.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-3-propan-2-yl-11H-benzo[c][1,5]benzothiazepin-6-one is sourced from PubChem (CID 91450082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).