9-(trifluoromethyl)-4,5-dihydro-3H-benzo[b][1,4]benzothiazepin-6-one

C14H10F3NOS — CID 54556120

IUPAC9-(trifluoromethyl)-4,5-dihydro-3H-benzo[b][1,4]benzothiazepin-6-one
SMILESO=C1NC2=C(C=CCC2)Sc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H10F3NOS/c15-14(16,17)8-5-6-9-12(7-8)20-11-4-2-1-3-10(11)18-13(9)19/h2,4-7H,1,3H2,(H,18,19)
InChIKeyZNGZXNWVIWOVEA-UHFFFAOYSA-N
MW297.30 g/mol
LogP4.10
Rot. Bonds

About 9-(trifluoromethyl)-4,5-dihydro-3H-benzo[b][1,4]benzothiazepin-6-one

9-(trifluoromethyl)-4,5-dihydro-3H-benzo[b][1,4]benzothiazepin-6-one (PubChem CID 54556120) has the molecular formula C14H10F3NOS and a molecular weight of 297.30 g/mol. Its IUPAC name is 9-(trifluoromethyl)-4,5-dihydro-3H-benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name9-(trifluoromethyl)-4,5-dihydro-3H-benzo[b][1,4]benzothiazepin-6-one
PubChem CID54556120
Molecular FormulaC14H10F3NOS
Molecular Weight297.30 g/mol
Exact Mass297.04
IUPAC Name9-(trifluoromethyl)-4,5-dihydro-3H-benzo[b][1,4]benzothiazepin-6-one
SMILESO=C1NC2=C(C=CCC2)Sc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H10F3NOS/c15-14(16,17)8-5-6-9-12(7-8)20-11-4-2-1-3-10(11)18-13(9)19/h2,4-7H,1,3H2,(H,18,19)
InChIKeyZNGZXNWVIWOVEA-UHFFFAOYSA-N
XLogP4.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(trifluoromethyl)-4,5-dihydro-3H-benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 9-(trifluoromethyl)-4,5-dihydro-3H-benzo[b][1,4]benzothiazepin-6-one (CID 54556120) is 9-(trifluoromethyl)-4,5-dihydro-3H-benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 9-(trifluoromethyl)-4,5-dihydro-3H-benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 9-(trifluoromethyl)-4,5-dihydro-3H-benzo[b][1,4]benzothiazepin-6-one is O=C1NC2=C(C=CCC2)Sc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 9-(trifluoromethyl)-4,5-dihydro-3H-benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is ZNGZXNWVIWOVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NOS/c15-14(16,17)8-5-6-9-12(7-8)20-11-4-2-1-3-10(11)18-13(9)19/h2,4-7H,1,3H2,(H,18,19).
What are the key properties of 9-(trifluoromethyl)-4,5-dihydro-3H-benzo[b][1,4]benzothiazepin-6-one?
9-(trifluoromethyl)-4,5-dihydro-3H-benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 297.30 g/mol, XLogP of 4.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(trifluoromethyl)-4,5-dihydro-3H-benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 54556120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).