6-(2-aminophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C20H11N3O4 — CID 126549663

IUPAC6-(2-aminophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESNc1ccccc1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)NC3=O
InChIInChI=1S/C20H11N3O4/c21-13-3-1-2-4-14(13)23-19(26)11-7-5-9-15-10(18(25)22-17(9)24)6-8-12(16(11)15)20(23)27/h1-8H,21H2,(H,22,24,25)
InChIKeyPOWOPNYQGHZJPB-UHFFFAOYSA-N
MW357.33 g/mol
LogP2.11
Rot. Bonds1

About 6-(2-aminophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6-(2-aminophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 126549663) has the molecular formula C20H11N3O4 and a molecular weight of 357.33 g/mol. Its IUPAC name is 6-(2-aminophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6-(2-aminophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID126549663
Molecular FormulaC20H11N3O4
Molecular Weight357.33 g/mol
Exact Mass357.07
IUPAC Name6-(2-aminophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESNc1ccccc1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)NC3=O
InChIInChI=1S/C20H11N3O4/c21-13-3-1-2-4-14(13)23-19(26)11-7-5-9-15-10(18(25)22-17(9)24)6-8-12(16(11)15)20(23)27/h1-8H,21H2,(H,22,24,25)
InChIKeyPOWOPNYQGHZJPB-UHFFFAOYSA-N
XLogP2.11
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(2-aminophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6-(2-aminophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 126549663) is 6-(2-aminophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6-(2-aminophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6-(2-aminophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is Nc1ccccc1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)NC3=O.
What is the InChIKey of 6-(2-aminophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is POWOPNYQGHZJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N3O4/c21-13-3-1-2-4-14(13)23-19(26)11-7-5-9-15-10(18(25)22-17(9)24)6-8-12(16(11)15)20(23)27/h1-8H,21H2,(H,22,24,25).
What are the key properties of 6-(2-aminophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6-(2-aminophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 357.33 g/mol, XLogP of 2.11, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 126549663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).