methyl 3-[2-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-4-yl]propanoate

C16H17FN2O3S — CID 154772344

IUPACmethyl 3-[2-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(N2CCOc3cccc(F)c3C2)n1
InChIInChI=1S/C16H17FN2O3S/c1-21-15(20)6-5-11-10-23-16(18-11)19-7-8-22-14-4-2-3-13(17)12(14)9-19/h2-4,10H,5-9H2,1H3
InChIKeyPUIZVZSBCWBDNQ-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.79
Rot. Bonds4

About methyl 3-[2-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-4-yl]propanoate

methyl 3-[2-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-4-yl]propanoate (PubChem CID 154772344) has the molecular formula C16H17FN2O3S and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 3-[2-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-4-yl]propanoate
PubChem CID154772344
Molecular FormulaC16H17FN2O3S
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC Namemethyl 3-[2-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-4-yl]propanoate
SMILESCOC(=O)CCc1csc(N2CCOc3cccc(F)c3C2)n1
InChIInChI=1S/C16H17FN2O3S/c1-21-15(20)6-5-11-10-23-16(18-11)19-7-8-22-14-4-2-3-13(17)12(14)9-19/h2-4,10H,5-9H2,1H3
InChIKeyPUIZVZSBCWBDNQ-UHFFFAOYSA-N
XLogP2.79
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[2-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-4-yl]propanoate 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 methyl 3-[2-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-4-yl]propanoate (CID 154772344) is methyl 3-[2-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-4-yl]propanoate is COC(=O)CCc1csc(N2CCOc3cccc(F)c3C2)n1.
What is the InChIKey of methyl 3-[2-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-4-yl]propanoate?
The InChIKey is PUIZVZSBCWBDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3S/c1-21-15(20)6-5-11-10-23-16(18-11)19-7-8-22-14-4-2-3-13(17)12(14)9-19/h2-4,10H,5-9H2,1H3.
What are the key properties of methyl 3-[2-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-4-yl]propanoate has a molecular weight of 336.39 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(6-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 154772344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).