1-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione

C17H18F2N2O3S — CID 90631740

IUPAC1-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione
SMILESO=C(CN1C(=O)CCC1=O)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H18F2N2O3S/c18-11-1-2-13(19)12(9-11)14-5-6-20(7-8-25-14)17(24)10-21-15(22)3-4-16(21)23/h1-2,9,14H,3-8,10H2
InChIKeyAZGQCEDXQTYMJD-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.12
Rot. Bonds3

About 1-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione

1-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione (PubChem CID 90631740) has the molecular formula C17H18F2N2O3S and a molecular weight of 368.41 g/mol. Its IUPAC name is 1-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione
PubChem CID90631740
Molecular FormulaC17H18F2N2O3S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Name1-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione
SMILESO=C(CN1C(=O)CCC1=O)N1CCSC(c2cc(F)ccc2F)CC1
InChIInChI=1S/C17H18F2N2O3S/c18-11-1-2-13(19)12(9-11)14-5-6-20(7-8-25-14)17(24)10-21-15(22)3-4-16(21)23/h1-2,9,14H,3-8,10H2
InChIKeyAZGQCEDXQTYMJD-UHFFFAOYSA-N
XLogP2.12
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione (CID 90631740) is 1-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione is O=C(CN1C(=O)CCC1=O)N1CCSC(c2cc(F)ccc2F)CC1.
What is the InChIKey of 1-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
The InChIKey is AZGQCEDXQTYMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O3S/c18-11-1-2-13(19)12(9-11)14-5-6-20(7-8-25-14)17(24)10-21-15(22)3-4-16(21)23/h1-2,9,14H,3-8,10H2.
What are the key properties of 1-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione?
1-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione has a molecular weight of 368.41 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-oxoethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 90631740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).