17-[(3-hydroxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C25H18N2O3 — CID 2927906

IUPAC17-[(3-hydroxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1N=Cc1cccc(O)c1
InChIInChI=1S/C25H18N2O3/c28-15-7-5-6-14(12-15)13-26-27-24(29)22-20-16-8-1-2-9-17(16)21(23(22)25(27)30)19-11-4-3-10-18(19)20/h1-13,20-23,28H
InChIKeyLNKGIOGBYYJFHT-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.62
Rot. Bonds2

About 17-[(3-hydroxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

17-[(3-hydroxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 2927906) has the molecular formula C25H18N2O3 and a molecular weight of 394.43 g/mol. Its IUPAC name is 17-[(3-hydroxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name17-[(3-hydroxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID2927906
Molecular FormulaC25H18N2O3
Molecular Weight394.43 g/mol
Exact Mass394.13
IUPAC Name17-[(3-hydroxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1N=Cc1cccc(O)c1
InChIInChI=1S/C25H18N2O3/c28-15-7-5-6-14(12-15)13-26-27-24(29)22-20-16-8-1-2-9-17(16)21(23(22)25(27)30)19-11-4-3-10-18(19)20/h1-13,20-23,28H
InChIKeyLNKGIOGBYYJFHT-UHFFFAOYSA-N
XLogP3.62
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 17-[(3-hydroxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[(3-hydroxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of 17-[(3-hydroxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 2927906) is 17-[(3-hydroxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 17-[(3-hydroxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 17-[(3-hydroxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1N=Cc1cccc(O)c1.
What is the InChIKey of 17-[(3-hydroxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is LNKGIOGBYYJFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O3/c28-15-7-5-6-14(12-15)13-26-27-24(29)22-20-16-8-1-2-9-17(16)21(23(22)25(27)30)19-11-4-3-10-18(19)20/h1-13,20-23,28H.
What are the key properties of 17-[(3-hydroxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
17-[(3-hydroxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 394.43 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(3-hydroxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 2927906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).