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

C21H18N2O4 — CID 67757581

IUPAC[11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2c(c1)C(NCc1cccnc1)c1ccccc1CO2
InChIInChI=1S/C21H18N2O4/c24-21(25)27-16-7-8-19-18(10-16)20(23-12-14-4-3-9-22-11-14)17-6-2-1-5-15(17)13-26-19/h1-11,20,23H,12-13H2,(H,24,25)
InChIKeyDYMJBEGCOHVDLS-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.91
Rot. Bonds4

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

[11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate (PubChem CID 67757581) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is [11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
PubChem CID67757581
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name[11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1ccc2c(c1)C(NCc1cccnc1)c1ccccc1CO2
InChIInChI=1S/C21H18N2O4/c24-21(25)27-16-7-8-19-18(10-16)20(23-12-14-4-3-9-22-11-14)17-6-2-1-5-15(17)13-26-19/h1-11,20,23H,12-13H2,(H,24,25)
InChIKeyDYMJBEGCOHVDLS-UHFFFAOYSA-N
XLogP3.91
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.91
H-Bond Donors ≤ 52
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-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
CID 67757926
butyl 11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate;hydrate;dihydrochloride
CID 19088598
[11-[2-(4-benzylpiperidin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
CID 67833390
2-methyl-2-[11-(pyridin-3-ylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid
CID 19088584
(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid
CID 129362599
2-chloro-N-(pyridin-3-ylmethyl)-2,3-dihydro-1H-inden-1-amine
CID 65024916
6-methyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 82461441
N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 65260981
2-(1,3-benzodioxol-5-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47350006
formamide;N-[[6-(pyridin-3-ylmethoxy)-2H-chromen-3-yl]methyl]hydroxylamine
CID 88507012
[11-[2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
CID 67833308
1-N,4-N-bis(pyridin-3-ylmethyl)cyclohexane-1,4-diamine
CID 139088209

Frequently Asked Questions

What is the IUPAC name of [11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate?
The IUPAC name of [11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate (CID 67757581) is [11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate.
What is the SMILES notation for [11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate?
The canonical SMILES for [11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate is O=C(O)Oc1ccc2c(c1)C(NCc1cccnc1)c1ccccc1CO2.
What is the InChIKey of [11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate?
The InChIKey is DYMJBEGCOHVDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c24-21(25)27-16-7-8-19-18(10-16)20(23-12-14-4-3-9-22-11-14)17-6-2-1-5-15(17)13-26-19/h1-11,20,23H,12-13H2,(H,24,25).
What are the key properties of [11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate?
[11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate has a molecular weight of 362.39 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate is sourced from PubChem (CID 67757581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).