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

C15H21NOS — CID 82624587

IUPAC7-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]
SMILESCOc1ccc2c(c1C)C1(CCCS2)CCNC1
InChIInChI=1S/C15H21NOS/c1-11-12(17-2)4-5-13-14(11)15(6-3-9-18-13)7-8-16-10-15/h4-5,16H,3,6-10H2,1-2H3
InChIKeyBXJDBWDKZHOBQI-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.12
Rot. Bonds1

About 7-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]

7-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine] (PubChem CID 82624587) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 7-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine].

Molecular Properties

Compound Name7-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]
PubChem CID82624587
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name7-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]
SMILESCOc1ccc2c(c1C)C1(CCCS2)CCNC1
InChIInChI=1S/C15H21NOS/c1-11-12(17-2)4-5-13-14(11)15(6-3-9-18-13)7-8-16-10-15/h4-5,16H,3,6-10H2,1-2H3
InChIKeyBXJDBWDKZHOBQI-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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]?
The IUPAC name of 7-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine] (CID 82624587) is 7-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine].
What is the SMILES notation for 7-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]?
The canonical SMILES for 7-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine] is COc1ccc2c(c1C)C1(CCCS2)CCNC1.
What is the InChIKey of 7-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]?
The InChIKey is BXJDBWDKZHOBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-11-12(17-2)4-5-13-14(11)15(6-3-9-18-13)7-8-16-10-15/h4-5,16H,3,6-10H2,1-2H3.
What are the key properties of 7-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]?
7-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 7-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine] is sourced from PubChem (CID 82624587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).