[11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate

C21H17NO4S — CID 67757926

IUPAC[11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2c(c1)C(SCc1cccnc1)c1ccccc1CO2
InChIInChI=1S/C21H17NO4S/c23-21(24)26-16-7-8-19-18(10-16)20(27-13-14-4-3-9-22-11-14)17-6-2-1-5-15(17)12-25-19/h1-11,20H,12-13H2,(H,23,24)
InChIKeyDUPCGCVOBQUZIJ-UHFFFAOYSA-N
MW379.44 g/mol
LogP5.05
Rot. Bonds4

About [11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate

[11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate (PubChem CID 67757926) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is [11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
PubChem CID67757926
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Name[11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2c(c1)C(SCc1cccnc1)c1ccccc1CO2
InChIInChI=1S/C21H17NO4S/c23-21(24)26-16-7-8-19-18(10-16)20(27-13-14-4-3-9-22-11-14)17-6-2-1-5-15(17)12-25-19/h1-11,20H,12-13H2,(H,23,24)
InChIKeyDUPCGCVOBQUZIJ-UHFFFAOYSA-N
XLogP5.05
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.44
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
CID 67757581
[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
CID 67833390
[11-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
CID 67833308
butyl 11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate;hydrate;dihydrochloride
CID 19088598
(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid
CID 129362599
2-methyl-2-[11-(pyridin-3-ylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid
CID 19088584
6-(pyridin-3-ylmethoxy)-3-pyridin-3-yloxy-3,4-dihydro-2H-chromen-4-ol
CID 19600765
methyl 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 10321305
[3-(pyridin-3-ylmethoxy)phenyl] benzoate
CID 11460927
formamide;N-[[6-(pyridin-3-ylmethoxy)-2H-chromen-3-yl]methyl]hydroxylamine
CID 88507012
11-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid
CID 67824297
[6-phenoxy-2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 110450172

Frequently Asked Questions

What is the IUPAC name of [11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate?
The IUPAC name of [11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate (CID 67757926) is [11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate.
What is the SMILES notation for [11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate?
The canonical SMILES for [11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate is O=C(O)Oc1ccc2c(c1)C(SCc1cccnc1)c1ccccc1CO2.
What is the InChIKey of [11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate?
The InChIKey is DUPCGCVOBQUZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S/c23-21(24)26-16-7-8-19-18(10-16)20(27-13-14-4-3-9-22-11-14)17-6-2-1-5-15(17)12-25-19/h1-11,20H,12-13H2,(H,23,24).
What are the key properties of [11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate?
[11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate has a molecular weight of 379.44 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate is sourced from PubChem (CID 67757926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).