9-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]

C15H21NOS — CID 82624584

IUPAC9-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]
SMILESCOc1ccc(C)c2c1SCCCC21CCNC1
InChIInChI=1S/C15H21NOS/c1-11-4-5-12(17-2)14-13(11)15(6-3-9-18-14)7-8-16-10-15/h4-5,16H,3,6-10H2,1-2H3
InChIKeyYFNCLDROSYXTEM-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.12
Rot. Bonds1

About 9-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]

9-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine] (PubChem CID 82624584) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 9-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine].

Molecular Properties

Compound Name9-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]
PubChem CID82624584
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name9-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]
SMILESCOc1ccc(C)c2c1SCCCC21CCNC1
InChIInChI=1S/C15H21NOS/c1-11-4-5-12(17-2)14-13(11)15(6-3-9-18-14)7-8-16-10-15/h4-5,16H,3,6-10H2,1-2H3
InChIKeyYFNCLDROSYXTEM-UHFFFAOYSA-N
XLogP3.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine] with MolForge

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Related Compounds

7-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]
CID 82624587
7-methoxy-9-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]
CID 82624585
6,9-dimethoxyspiro[3,5-dihydro-2H-1-benzothiepine-4,3'-pyrrolidine]
CID 82626775
4-methoxy-7-methylspiro[1,2-dihydroindene-3,1'-cyclopentane]
CID 144594164
5-methoxy-8-methyl-3,4-dihydro-2H-1,4-benzothiazine
CID 84619364
5-methoxyspiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclohexane]
CID 82128708
7-methoxy-4-methylspiro[1H-indole-3,4'-piperidine]-2-one
CID 84632325
8-methoxy-3,4-dihydro-2H-thiochromen-5-ol
CID 154301881
9-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-4-one
CID 115099479
1-(2-bromo-3-methoxy-6-methylphenyl)cyclopentan-1-amine
CID 117457058
1-(9-methoxyspiro[3,4-dihydro-2H-1-benzazepine-5,3'-pyrrolidine]-1-yl)ethanone
CID 82626141
1-spiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]-7-ylpropan-1-one
CID 82626314

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]?
The IUPAC name of 9-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine] (CID 82624584) is 9-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine].
What is the SMILES notation for 9-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]?
The canonical SMILES for 9-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine] is COc1ccc(C)c2c1SCCCC21CCNC1.
What is the InChIKey of 9-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]?
The InChIKey is YFNCLDROSYXTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-11-4-5-12(17-2)14-13(11)15(6-3-9-18-14)7-8-16-10-15/h4-5,16H,3,6-10H2,1-2H3.
What are the key properties of 9-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]?
9-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine] has a molecular weight of 263.41 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine] is sourced from PubChem (CID 82624584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).