methyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate

C16H15NO2 — CID 766789

IUPACmethyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate
SMILESCOC(=O)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C16H15NO2/c1-19-16(18)17-14-8-4-2-6-12(14)10-11-13-7-3-5-9-15(13)17/h2-9H,10-11H2,1H3
InChIKeyXDYSRIVVDQDQIV-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.69
Rot. Bonds

About methyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate

methyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate (PubChem CID 766789) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate.

Molecular Properties

Compound Namemethyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate
PubChem CID766789
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Namemethyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate
SMILESCOC(=O)N1c2ccccc2CCc2ccccc21
InChIInChI=1S/C16H15NO2/c1-19-16(18)17-14-8-4-2-6-12(14)10-11-13-7-3-5-9-15(13)17/h2-9H,10-11H2,1H3
InChIKeyXDYSRIVVDQDQIV-UHFFFAOYSA-N
XLogP3.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate?
The IUPAC name of methyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate (CID 766789) is methyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate.
What is the SMILES notation for methyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate?
The canonical SMILES for methyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate is COC(=O)N1c2ccccc2CCc2ccccc21.
What is the InChIKey of methyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate?
The InChIKey is XDYSRIVVDQDQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c1-19-16(18)17-14-8-4-2-6-12(14)10-11-13-7-3-5-9-15(13)17/h2-9H,10-11H2,1H3.
What are the key properties of methyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate?
methyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6-dihydrobenzo[b][1]benzazepine-11-carboxylate is sourced from PubChem (CID 766789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).