butyl 11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate;hydrate;dihydrochloride

C25H30Cl2N2O4 — CID 19088598

IUPACbutyl 11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate;hydrate;dihydrochloride
SMILESCCCCOC(=O)c1ccc2c(c1)C(NCc1cccnc1)c1ccccc1CO2.Cl.Cl.O
InChIInChI=1S/C25H26N2O3.2ClH.H2O/c1-2-3-13-29-25(28)19-10-11-23-22(14-19)24(27-16-18-7-6-12-26-15-18)21-9-5-4-8-20(21)17-30-23;;;/h4-12,14-15,24,27H,2-3,13,16-17H2,1H3;2*1H;1H2
InChIKeyCCINEOAEWFFYSL-UHFFFAOYSA-N
MW493.43 g/mol
LogP4.83
Rot. Bonds7

About butyl 11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate;hydrate;dihydrochloride

butyl 11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate;hydrate;dihydrochloride (PubChem CID 19088598) has the molecular formula C25H30Cl2N2O4 and a molecular weight of 493.43 g/mol. Its IUPAC name is butyl 11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate;hydrate;dihydrochloride.

Molecular Properties

Compound Namebutyl 11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate;hydrate;dihydrochloride
PubChem CID19088598
Molecular FormulaC25H30Cl2N2O4
Molecular Weight493.43 g/mol
Exact Mass492.16
IUPAC Namebutyl 11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate;hydrate;dihydrochloride
SMILESCCCCOC(=O)c1ccc2c(c1)C(NCc1cccnc1)c1ccccc1CO2.Cl.Cl.O
InChIInChI=1S/C25H26N2O3.2ClH.H2O/c1-2-3-13-29-25(28)19-10-11-23-22(14-19)24(27-16-18-7-6-12-26-15-18)21-9-5-4-8-20(21)17-30-23;;;/h4-12,14-15,24,27H,2-3,13,16-17H2,1H3;2*1H;1H2
InChIKeyCCINEOAEWFFYSL-UHFFFAOYSA-N
XLogP4.83
TPSA91.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate;hydrate;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

[11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
CID 67757581
ethyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 13456007
[11-(pyridin-3-ylmethylsulfanyl)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl] hydrogen carbonate
CID 67757926
methyl 11-(1-cyano-2-ethoxy-2-oxoethyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 10338847
heptyl pyridine-3-carboxylate
CID 531638
butyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate
CID 112724842
butyl 2-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]benzoate
CID 108837369
2-methyl-2-[11-(pyridin-3-ylamino)-6,11-dihydrobenzo[c][1]benzoxepin-2-yl]propanoic acid
CID 19088584
ethyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate
CID 82784814
butyl benzoate;dihydrochloride
CID 141031125
[(E)-hexadec-9-enyl] pyridine-3-carboxylate
CID 91712082
propyl N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-3-ylmethyl)carbamimidate
CID 7347971

Frequently Asked Questions

What is the IUPAC name of butyl 11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate;hydrate;dihydrochloride?
The IUPAC name of butyl 11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate;hydrate;dihydrochloride (CID 19088598) is butyl 11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate;hydrate;dihydrochloride.
What is the SMILES notation for butyl 11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate;hydrate;dihydrochloride?
The canonical SMILES for butyl 11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate;hydrate;dihydrochloride is CCCCOC(=O)c1ccc2c(c1)C(NCc1cccnc1)c1ccccc1CO2.Cl.Cl.O.
What is the InChIKey of butyl 11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate;hydrate;dihydrochloride?
The InChIKey is CCINEOAEWFFYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3.2ClH.H2O/c1-2-3-13-29-25(28)19-10-11-23-22(14-19)24(27-16-18-7-6-12-26-15-18)21-9-5-4-8-20(21)17-30-23;;;/h4-12,14-15,24,27H,2-3,13,16-17H2,1H3;2*1H;1H2.
What are the key properties of butyl 11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate;hydrate;dihydrochloride?
butyl 11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate;hydrate;dihydrochloride has a molecular weight of 493.43 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 11-(pyridin-3-ylmethylamino)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate;hydrate;dihydrochloride is sourced from PubChem (CID 19088598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).