3-(2,4-diaminoanilino)-6H-benzo[c][1]benzoxepin-11-one

C20H17N3O2 — CID 11962719

IUPAC3-(2,4-diaminoanilino)-6H-benzo[c][1]benzoxepin-11-one
SMILESNc1ccc(Nc2ccc3c(c2)OCc2ccccc2C3=O)c(N)c1
InChIInChI=1S/C20H17N3O2/c21-13-5-8-18(17(22)9-13)23-14-6-7-16-19(10-14)25-11-12-3-1-2-4-15(12)20(16)24/h1-10,23H,11,21-22H2
InChIKeyAOXYDDZYGQVAAT-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.72
Rot. Bonds2

About 3-(2,4-diaminoanilino)-6H-benzo[c][1]benzoxepin-11-one

3-(2,4-diaminoanilino)-6H-benzo[c][1]benzoxepin-11-one (PubChem CID 11962719) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-(2,4-diaminoanilino)-6H-benzo[c][1]benzoxepin-11-one.

Molecular Properties

Compound Name3-(2,4-diaminoanilino)-6H-benzo[c][1]benzoxepin-11-one
PubChem CID11962719
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name3-(2,4-diaminoanilino)-6H-benzo[c][1]benzoxepin-11-one
SMILESNc1ccc(Nc2ccc3c(c2)OCc2ccccc2C3=O)c(N)c1
InChIInChI=1S/C20H17N3O2/c21-13-5-8-18(17(22)9-13)23-14-6-7-16-19(10-14)25-11-12-3-1-2-4-15(12)20(16)24/h1-10,23H,11,21-22H2
InChIKeyAOXYDDZYGQVAAT-UHFFFAOYSA-N
XLogP3.72
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.72
H-Bond Donors ≤ 53
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-(2,4-diaminoanilino)-6H-benzo[c][1]benzoxepin-11-one?
The IUPAC name of 3-(2,4-diaminoanilino)-6H-benzo[c][1]benzoxepin-11-one (CID 11962719) is 3-(2,4-diaminoanilino)-6H-benzo[c][1]benzoxepin-11-one.
What is the SMILES notation for 3-(2,4-diaminoanilino)-6H-benzo[c][1]benzoxepin-11-one?
The canonical SMILES for 3-(2,4-diaminoanilino)-6H-benzo[c][1]benzoxepin-11-one is Nc1ccc(Nc2ccc3c(c2)OCc2ccccc2C3=O)c(N)c1.
What is the InChIKey of 3-(2,4-diaminoanilino)-6H-benzo[c][1]benzoxepin-11-one?
The InChIKey is AOXYDDZYGQVAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c21-13-5-8-18(17(22)9-13)23-14-6-7-16-19(10-14)25-11-12-3-1-2-4-15(12)20(16)24/h1-10,23H,11,21-22H2.
What are the key properties of 3-(2,4-diaminoanilino)-6H-benzo[c][1]benzoxepin-11-one?
3-(2,4-diaminoanilino)-6H-benzo[c][1]benzoxepin-11-one has a molecular weight of 331.38 g/mol, XLogP of 3.72, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-diaminoanilino)-6H-benzo[c][1]benzoxepin-11-one is sourced from PubChem (CID 11962719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).