3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzoic acid

C15H20FNO2S — CID 107456407

IUPAC3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzoic acid
SMILESCC1(C)CCN(Cc2cc(C(=O)O)ccc2F)CCS1
InChIInChI=1S/C15H20FNO2S/c1-15(2)5-6-17(7-8-20-15)10-12-9-11(14(18)19)3-4-13(12)16/h3-4,9H,5-8,10H2,1-2H3,(H,18,19)
InChIKeyMRLIADRIFJZYMT-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.24
Rot. Bonds3

About 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzoic acid

3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzoic acid (PubChem CID 107456407) has the molecular formula C15H20FNO2S and a molecular weight of 297.39 g/mol. Its IUPAC name is 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzoic acid
PubChem CID107456407
Molecular FormulaC15H20FNO2S
Molecular Weight297.39 g/mol
Exact Mass297.12
IUPAC Name3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzoic acid
SMILESCC1(C)CCN(Cc2cc(C(=O)O)ccc2F)CCS1
InChIInChI=1S/C15H20FNO2S/c1-15(2)5-6-17(7-8-20-15)10-12-9-11(14(18)19)3-4-13(12)16/h3-4,9H,5-8,10H2,1-2H3,(H,18,19)
InChIKeyMRLIADRIFJZYMT-UHFFFAOYSA-N
XLogP3.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-(3,4-difluorophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107456968
3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid
CID 63067187
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
CID 63068446
4-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 107452202
1-[(5-chloro-2-fluorophenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 114866930
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzenecarbothioamide
CID 107455223
3-[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 107458679
4-fluoro-3-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 107452258
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107455232
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]aniline
CID 107453436
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]benzenecarbothioamide
CID 107455206
1-[(5-chloro-2-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 114866947

Frequently Asked Questions

What is the IUPAC name of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzoic acid (CID 107456407) is 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzoic acid is CC1(C)CCN(Cc2cc(C(=O)O)ccc2F)CCS1.
What is the InChIKey of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzoic acid?
The InChIKey is MRLIADRIFJZYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2S/c1-15(2)5-6-17(7-8-20-15)10-12-9-11(14(18)19)3-4-13(12)16/h3-4,9H,5-8,10H2,1-2H3,(H,18,19).
What are the key properties of 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzoic acid?
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzoic acid has a molecular weight of 297.39 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107456407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).