1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]

C18H19NOS — CID 3062725

IUPAC1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]
SMILESCN1CCC2(CC1)Oc1ccccc1Sc1ccccc12
InChIInChI=1S/C18H19NOS/c1-19-12-10-18(11-13-19)14-6-2-4-8-16(14)21-17-9-5-3-7-15(17)20-18/h2-9H,10-13H2,1H3
InChIKeyZFYUHNAWVNLWJR-UHFFFAOYSA-N
MW297.42 g/mol
LogP4.15
Rot. Bonds

About 1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]

1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine] (PubChem CID 3062725) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is 1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine].

Molecular Properties

Compound Name1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]
PubChem CID3062725
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]
SMILESCN1CCC2(CC1)Oc1ccccc1Sc1ccccc12
InChIInChI=1S/C18H19NOS/c1-19-12-10-18(11-13-19)14-6-2-4-8-16(14)21-17-9-5-3-7-15(17)20-18/h2-9H,10-13H2,1H3
InChIKeyZFYUHNAWVNLWJR-UHFFFAOYSA-N
XLogP4.15
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]?
The IUPAC name of 1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine] (CID 3062725) is 1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine].
What is the SMILES notation for 1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]?
The canonical SMILES for 1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine] is CN1CCC2(CC1)Oc1ccccc1Sc1ccccc12.
What is the InChIKey of 1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]?
The InChIKey is ZFYUHNAWVNLWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS/c1-19-12-10-18(11-13-19)14-6-2-4-8-16(14)21-17-9-5-3-7-15(17)20-18/h2-9H,10-13H2,1H3.
What are the key properties of 1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine]?
1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine] has a molecular weight of 297.42 g/mol, XLogP of 4.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methylspiro[benzo[c][1,5]benzoxathiepine-6,4'-piperidine] is sourced from PubChem (CID 3062725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).