3,8-dimethoxy-4-methylspiro[benzo[b][1]benzothiepine-6,4'-piperidine]-5-one

C21H23NO3S — CID 70545693

IUPAC3,8-dimethoxy-4-methylspiro[benzo[b][1]benzothiepine-6,4'-piperidine]-5-one
SMILESCOc1ccc2c(c1)C1(CCNCC1)C(=O)c1c(ccc(OC)c1C)S2
InChIInChI=1S/C21H23NO3S/c1-13-16(25-3)5-7-18-19(13)20(23)21(8-10-22-11-9-21)15-12-14(24-2)4-6-17(15)26-18/h4-7,12,22H,8-11H2,1-3H3
InChIKeyIWMGGKAXRBYSOI-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.98
Rot. Bonds2

About 3,8-dimethoxy-4-methylspiro[benzo[b][1]benzothiepine-6,4'-piperidine]-5-one

3,8-dimethoxy-4-methylspiro[benzo[b][1]benzothiepine-6,4'-piperidine]-5-one (PubChem CID 70545693) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 3,8-dimethoxy-4-methylspiro[benzo[b][1]benzothiepine-6,4'-piperidine]-5-one.

Molecular Properties

Compound Name3,8-dimethoxy-4-methylspiro[benzo[b][1]benzothiepine-6,4'-piperidine]-5-one
PubChem CID70545693
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name3,8-dimethoxy-4-methylspiro[benzo[b][1]benzothiepine-6,4'-piperidine]-5-one
SMILESCOc1ccc2c(c1)C1(CCNCC1)C(=O)c1c(ccc(OC)c1C)S2
InChIInChI=1S/C21H23NO3S/c1-13-16(25-3)5-7-18-19(13)20(23)21(8-10-22-11-9-21)15-12-14(24-2)4-6-17(15)26-18/h4-7,12,22H,8-11H2,1-3H3
InChIKeyIWMGGKAXRBYSOI-UHFFFAOYSA-N
XLogP3.98
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,5-dimethoxyphenyl)-4-methylpiperidine
CID 63156571
4-(2,5-dimethoxyphenyl)piperidine-4-carboxylic acid
CID 82091719
5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 15043286
(3S)-5-methoxyspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 99728181
2,8-dimethoxythianthrene
CID 71400378
3-(2,5-dimethoxyphenyl)-3,5,5-trimethylpiperidine
CID 82303319
6-methoxyspiro[3H-thiochromene-2,4'-piperidine]-4-one;hydrochloride
CID 68664168
4-(2,5-dimethoxyphenyl)-3-ethylpiperidin-4-ol
CID 114510480
1-(2,5-dimethoxyphenyl)-3,3-dimethylcyclopentan-1-ol
CID 80699237
7-methoxy-4-methylspiro[1H-indole-3,4'-piperidine]-2-one
CID 84632325
4-(2,4-dimethoxyphenyl)piperidine-4-carbonitrile
CID 82295249
6-methoxy-1-[(4-methoxyphenyl)methyl]spiro[indole-3,4'-piperidine]-2-one
CID 15982400

Frequently Asked Questions

What is the IUPAC name of 3,8-dimethoxy-4-methylspiro[benzo[b][1]benzothiepine-6,4'-piperidine]-5-one?
The IUPAC name of 3,8-dimethoxy-4-methylspiro[benzo[b][1]benzothiepine-6,4'-piperidine]-5-one (CID 70545693) is 3,8-dimethoxy-4-methylspiro[benzo[b][1]benzothiepine-6,4'-piperidine]-5-one.
What is the SMILES notation for 3,8-dimethoxy-4-methylspiro[benzo[b][1]benzothiepine-6,4'-piperidine]-5-one?
The canonical SMILES for 3,8-dimethoxy-4-methylspiro[benzo[b][1]benzothiepine-6,4'-piperidine]-5-one is COc1ccc2c(c1)C1(CCNCC1)C(=O)c1c(ccc(OC)c1C)S2.
What is the InChIKey of 3,8-dimethoxy-4-methylspiro[benzo[b][1]benzothiepine-6,4'-piperidine]-5-one?
The InChIKey is IWMGGKAXRBYSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-13-16(25-3)5-7-18-19(13)20(23)21(8-10-22-11-9-21)15-12-14(24-2)4-6-17(15)26-18/h4-7,12,22H,8-11H2,1-3H3.
What are the key properties of 3,8-dimethoxy-4-methylspiro[benzo[b][1]benzothiepine-6,4'-piperidine]-5-one?
3,8-dimethoxy-4-methylspiro[benzo[b][1]benzothiepine-6,4'-piperidine]-5-one has a molecular weight of 369.49 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethoxy-4-methylspiro[benzo[b][1]benzothiepine-6,4'-piperidine]-5-one is sourced from PubChem (CID 70545693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).