3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one

C22H26FNO2S — CID 146268760

IUPAC3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one
SMILESCCCCC1(CC)CSc2cc(OC)c(F)cc2N(c2ccccc2)C1=O
InChIInChI=1S/C22H26FNO2S/c1-4-6-12-22(5-2)15-27-20-14-19(26-3)17(23)13-18(20)24(21(22)25)16-10-8-7-9-11-16/h7-11,13-14H,4-6,12,15H2,1-3H3
InChIKeyMDOMMKVVDKPWNJ-UHFFFAOYSA-N
MW387.52 g/mol
LogP6.19
Rot. Bonds6

About 3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one

3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one (PubChem CID 146268760) has the molecular formula C22H26FNO2S and a molecular weight of 387.52 g/mol. Its IUPAC name is 3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one
PubChem CID146268760
Molecular FormulaC22H26FNO2S
Molecular Weight387.52 g/mol
Exact Mass387.17
IUPAC Name3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one
SMILESCCCCC1(CC)CSc2cc(OC)c(F)cc2N(c2ccccc2)C1=O
InChIInChI=1S/C22H26FNO2S/c1-4-6-12-22(5-2)15-27-20-14-19(26-3)17(23)13-18(20)24(21(22)25)16-10-8-7-9-11-16/h7-11,13-14H,4-6,12,15H2,1-3H3
InChIKeyMDOMMKVVDKPWNJ-UHFFFAOYSA-N
XLogP6.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-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 3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one (CID 146268760) is 3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one is CCCCC1(CC)CSc2cc(OC)c(F)cc2N(c2ccccc2)C1=O.
What is the InChIKey of 3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one?
The InChIKey is MDOMMKVVDKPWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO2S/c1-4-6-12-22(5-2)15-27-20-14-19(26-3)17(23)13-18(20)24(21(22)25)16-10-8-7-9-11-16/h7-11,13-14H,4-6,12,15H2,1-3H3.
What are the key properties of 3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one?
3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one has a molecular weight of 387.52 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-ethyl-7-fluoro-8-methoxy-5-phenyl-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 146268760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).