3-(2-aminoanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one

C21H18N2O3 — CID 72713543

IUPAC3-(2-aminoanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one
SMILESCOc1cccc2c1COc1cc(Nc3ccccc3N)ccc1C2=O
InChIInChI=1S/C21H18N2O3/c1-25-19-8-4-5-14-16(19)12-26-20-11-13(9-10-15(20)21(14)24)23-18-7-3-2-6-17(18)22/h2-11,23H,12,22H2,1H3
InChIKeyWBPVYZVWJSSXBF-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.14
Rot. Bonds3

About 3-(2-aminoanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one

3-(2-aminoanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one (PubChem CID 72713543) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-(2-aminoanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one.

Molecular Properties

Compound Name3-(2-aminoanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one
PubChem CID72713543
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name3-(2-aminoanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one
SMILESCOc1cccc2c1COc1cc(Nc3ccccc3N)ccc1C2=O
InChIInChI=1S/C21H18N2O3/c1-25-19-8-4-5-14-16(19)12-26-20-11-13(9-10-15(20)21(14)24)23-18-7-3-2-6-17(18)22/h2-11,23H,12,22H2,1H3
InChIKeyWBPVYZVWJSSXBF-UHFFFAOYSA-N
XLogP4.14
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one?
The IUPAC name of 3-(2-aminoanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one (CID 72713543) is 3-(2-aminoanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one.
What is the SMILES notation for 3-(2-aminoanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one?
The canonical SMILES for 3-(2-aminoanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one is COc1cccc2c1COc1cc(Nc3ccccc3N)ccc1C2=O.
What is the InChIKey of 3-(2-aminoanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one?
The InChIKey is WBPVYZVWJSSXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-25-19-8-4-5-14-16(19)12-26-20-11-13(9-10-15(20)21(14)24)23-18-7-3-2-6-17(18)22/h2-11,23H,12,22H2,1H3.
What are the key properties of 3-(2-aminoanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one?
3-(2-aminoanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one has a molecular weight of 346.39 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoanilino)-7-methoxy-6H-benzo[c][1]benzoxepin-11-one is sourced from PubChem (CID 72713543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).