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

C15H21NO2S — CID 82626775

IUPAC6,9-dimethoxyspiro[3,5-dihydro-2H-1-benzothiepine-4,3'-pyrrolidine]
SMILESCOc1ccc(OC)c2c1CC1(CCNC1)CCS2
InChIInChI=1S/C15H21NO2S/c1-17-12-3-4-13(18-2)14-11(12)9-15(6-8-19-14)5-7-16-10-15/h3-4,16H,5-10H2,1-2H3
InChIKeySDIFCUDNMKOUOV-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.72
Rot. Bonds2

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

6,9-dimethoxyspiro[3,5-dihydro-2H-1-benzothiepine-4,3'-pyrrolidine] (PubChem CID 82626775) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 6,9-dimethoxyspiro[3,5-dihydro-2H-1-benzothiepine-4,3'-pyrrolidine].

Molecular Properties

Compound Name6,9-dimethoxyspiro[3,5-dihydro-2H-1-benzothiepine-4,3'-pyrrolidine]
PubChem CID82626775
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name6,9-dimethoxyspiro[3,5-dihydro-2H-1-benzothiepine-4,3'-pyrrolidine]
SMILESCOc1ccc(OC)c2c1CC1(CCNC1)CCS2
InChIInChI=1S/C15H21NO2S/c1-17-12-3-4-13(18-2)14-11(12)9-15(6-8-19-14)5-7-16-10-15/h3-4,16H,5-10H2,1-2H3
InChIKeySDIFCUDNMKOUOV-UHFFFAOYSA-N
XLogP2.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

4,7-dimethoxyspiro[1,3-dihydroindene-2,1'-cyclopentane]
CID 90137521
9-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]
CID 82624584
methyl spiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate
CID 134459797
7-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]
CID 82624587
8-methoxy-3,4-dihydro-2H-thiochromen-5-ol
CID 154301881
ethane;4-methoxy-7-methylspiro[1,3-dihydroindene-2,1'-cyclopropane]
CID 144506452
7,9-dimethoxy-1-methylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-pyrrolidine]
CID 82626405
2-[(3-methoxythiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120908511
3-(2-methoxyphenyl)-3-methylpyrrolidine
CID 62354573
3-fluoro-3-[(2-methoxy-5-methylphenyl)methyl]pyrrolidine
CID 83823068
6,8-dimethoxy-1-methylspiro[2,4-dihydroquinoline-3,3'-pyrrolidine]
CID 82624256
3-(5-bromo-2-methoxyphenyl)-3-methylpyrrolidine
CID 83693943

Frequently Asked Questions

What is the IUPAC name of 6,9-dimethoxyspiro[3,5-dihydro-2H-1-benzothiepine-4,3'-pyrrolidine]?
The IUPAC name of 6,9-dimethoxyspiro[3,5-dihydro-2H-1-benzothiepine-4,3'-pyrrolidine] (CID 82626775) is 6,9-dimethoxyspiro[3,5-dihydro-2H-1-benzothiepine-4,3'-pyrrolidine].
What is the SMILES notation for 6,9-dimethoxyspiro[3,5-dihydro-2H-1-benzothiepine-4,3'-pyrrolidine]?
The canonical SMILES for 6,9-dimethoxyspiro[3,5-dihydro-2H-1-benzothiepine-4,3'-pyrrolidine] is COc1ccc(OC)c2c1CC1(CCNC1)CCS2.
What is the InChIKey of 6,9-dimethoxyspiro[3,5-dihydro-2H-1-benzothiepine-4,3'-pyrrolidine]?
The InChIKey is SDIFCUDNMKOUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-17-12-3-4-13(18-2)14-11(12)9-15(6-8-19-14)5-7-16-10-15/h3-4,16H,5-10H2,1-2H3.
What are the key properties of 6,9-dimethoxyspiro[3,5-dihydro-2H-1-benzothiepine-4,3'-pyrrolidine]?
6,9-dimethoxyspiro[3,5-dihydro-2H-1-benzothiepine-4,3'-pyrrolidine] has a molecular weight of 279.40 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dimethoxyspiro[3,5-dihydro-2H-1-benzothiepine-4,3'-pyrrolidine] is sourced from PubChem (CID 82626775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).