1-(3-fluorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one

C19H16FN3O3S — CID 71706438

IUPAC1-(3-fluorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
SMILESCOc1cc(C2SCC(=O)Nc3ncn(-c4cccc(F)c4)c32)ccc1O
InChIInChI=1S/C19H16FN3O3S/c1-26-15-7-11(5-6-14(15)24)18-17-19(22-16(25)9-27-18)21-10-23(17)13-4-2-3-12(20)8-13/h2-8,10,18,24H,9H2,1H3,(H,22,25)
InChIKeyMSWWOVIGUOVXQM-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.50
Rot. Bonds3

About 1-(3-fluorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one

1-(3-fluorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one (PubChem CID 71706438) has the molecular formula C19H16FN3O3S and a molecular weight of 385.42 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
PubChem CID71706438
Molecular FormulaC19H16FN3O3S
Molecular Weight385.42 g/mol
Exact Mass385.09
IUPAC Name1-(3-fluorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one
SMILESCOc1cc(C2SCC(=O)Nc3ncn(-c4cccc(F)c4)c32)ccc1O
InChIInChI=1S/C19H16FN3O3S/c1-26-15-7-11(5-6-14(15)24)18-17-19(22-16(25)9-27-18)21-10-23(17)13-4-2-3-12(20)8-13/h2-8,10,18,24H,9H2,1H3,(H,22,25)
InChIKeyMSWWOVIGUOVXQM-UHFFFAOYSA-N
XLogP3.50
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(3-fluorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The IUPAC name of 1-(3-fluorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one (CID 71706438) is 1-(3-fluorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one.
What is the SMILES notation for 1-(3-fluorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The canonical SMILES for 1-(3-fluorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one is COc1cc(C2SCC(=O)Nc3ncn(-c4cccc(F)c4)c32)ccc1O.
What is the InChIKey of 1-(3-fluorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
The InChIKey is MSWWOVIGUOVXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3S/c1-26-15-7-11(5-6-14(15)24)18-17-19(22-16(25)9-27-18)21-10-23(17)13-4-2-3-12(20)8-13/h2-8,10,18,24H,9H2,1H3,(H,22,25).
What are the key properties of 1-(3-fluorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one?
1-(3-fluorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one has a molecular weight of 385.42 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-8-(4-hydroxy-3-methoxyphenyl)-4,8-dihydroimidazo[4,5-e][1,4]thiazepin-5-one is sourced from PubChem (CID 71706438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).