3-methoxy-9-phenoxy-6,11-dihydro-5H-benzo[c][1]benzazepine

C21H19NO2 — CID 164628384

IUPAC3-methoxy-9-phenoxy-6,11-dihydro-5H-benzo[c][1]benzazepine
SMILESCOc1ccc2c(c1)NCc1ccc(Oc3ccccc3)cc1C2
InChIInChI=1S/C21H19NO2/c1-23-19-9-7-15-11-17-12-20(24-18-5-3-2-4-6-18)10-8-16(17)14-22-21(15)13-19/h2-10,12-13,22H,11,14H2,1H3
InChIKeyKUJWJPVFTKJIGB-UHFFFAOYSA-N
MW317.39 g/mol
LogP5.00
Rot. Bonds3

About 3-methoxy-9-phenoxy-6,11-dihydro-5H-benzo[c][1]benzazepine

3-methoxy-9-phenoxy-6,11-dihydro-5H-benzo[c][1]benzazepine (PubChem CID 164628384) has the molecular formula C21H19NO2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-methoxy-9-phenoxy-6,11-dihydro-5H-benzo[c][1]benzazepine.

Molecular Properties

Compound Name3-methoxy-9-phenoxy-6,11-dihydro-5H-benzo[c][1]benzazepine
PubChem CID164628384
Molecular FormulaC21H19NO2
Molecular Weight317.39 g/mol
Exact Mass317.14
IUPAC Name3-methoxy-9-phenoxy-6,11-dihydro-5H-benzo[c][1]benzazepine
SMILESCOc1ccc2c(c1)NCc1ccc(Oc3ccccc3)cc1C2
InChIInChI=1S/C21H19NO2/c1-23-19-9-7-15-11-17-12-20(24-18-5-3-2-4-6-18)10-8-16(17)14-22-21(15)13-19/h2-10,12-13,22H,11,14H2,1H3
InChIKeyKUJWJPVFTKJIGB-UHFFFAOYSA-N
XLogP5.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.39
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-9-phenoxy-6,11-dihydro-5H-benzo[c][1]benzazepine?
The IUPAC name of 3-methoxy-9-phenoxy-6,11-dihydro-5H-benzo[c][1]benzazepine (CID 164628384) is 3-methoxy-9-phenoxy-6,11-dihydro-5H-benzo[c][1]benzazepine.
What is the SMILES notation for 3-methoxy-9-phenoxy-6,11-dihydro-5H-benzo[c][1]benzazepine?
The canonical SMILES for 3-methoxy-9-phenoxy-6,11-dihydro-5H-benzo[c][1]benzazepine is COc1ccc2c(c1)NCc1ccc(Oc3ccccc3)cc1C2.
What is the InChIKey of 3-methoxy-9-phenoxy-6,11-dihydro-5H-benzo[c][1]benzazepine?
The InChIKey is KUJWJPVFTKJIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2/c1-23-19-9-7-15-11-17-12-20(24-18-5-3-2-4-6-18)10-8-16(17)14-22-21(15)13-19/h2-10,12-13,22H,11,14H2,1H3.
What are the key properties of 3-methoxy-9-phenoxy-6,11-dihydro-5H-benzo[c][1]benzazepine?
3-methoxy-9-phenoxy-6,11-dihydro-5H-benzo[c][1]benzazepine has a molecular weight of 317.39 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-9-phenoxy-6,11-dihydro-5H-benzo[c][1]benzazepine is sourced from PubChem (CID 164628384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).