1-spiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]-7-ylpropan-1-one

C16H21NOS — CID 82626314

IUPAC1-spiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]-7-ylpropan-1-one
SMILESCCC(=O)c1ccc2c(c1)C1(CCCS2)CCNC1
InChIInChI=1S/C16H21NOS/c1-2-14(18)12-4-5-15-13(10-12)16(6-3-9-19-15)7-8-17-11-16/h4-5,10,17H,2-3,6-9,11H2,1H3
InChIKeyOFCOCJGFTULSCU-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.40
Rot. Bonds2

About 1-spiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]-7-ylpropan-1-one

1-spiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]-7-ylpropan-1-one (PubChem CID 82626314) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-spiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]-7-ylpropan-1-one.

Molecular Properties

Compound Name1-spiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]-7-ylpropan-1-one
PubChem CID82626314
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name1-spiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]-7-ylpropan-1-one
SMILESCCC(=O)c1ccc2c(c1)C1(CCCS2)CCNC1
InChIInChI=1S/C16H21NOS/c1-2-14(18)12-4-5-15-13(10-12)16(6-3-9-19-15)7-8-17-11-16/h4-5,10,17H,2-3,6-9,11H2,1H3
InChIKeyOFCOCJGFTULSCU-UHFFFAOYSA-N
XLogP3.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-spiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]-7-ylpropan-1-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-spiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]-7-ylpropan-1-one?
The IUPAC name of 1-spiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]-7-ylpropan-1-one (CID 82626314) is 1-spiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]-7-ylpropan-1-one.
What is the SMILES notation for 1-spiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]-7-ylpropan-1-one?
The canonical SMILES for 1-spiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]-7-ylpropan-1-one is CCC(=O)c1ccc2c(c1)C1(CCCS2)CCNC1.
What is the InChIKey of 1-spiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]-7-ylpropan-1-one?
The InChIKey is OFCOCJGFTULSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS/c1-2-14(18)12-4-5-15-13(10-12)16(6-3-9-19-15)7-8-17-11-16/h4-5,10,17H,2-3,6-9,11H2,1H3.
What are the key properties of 1-spiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]-7-ylpropan-1-one?
1-spiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]-7-ylpropan-1-one has a molecular weight of 275.42 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-spiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]-7-ylpropan-1-one is sourced from PubChem (CID 82626314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).