(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl) benzoate

C25H17NO4 — CID 2849040

IUPAC(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl) benzoate
SMILESO=C(ON1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)c1ccccc1
InChIInChI=1S/C25H17NO4/c27-23-21-19-15-10-4-5-11-16(15)20(18-13-7-6-12-17(18)19)22(21)24(28)26(23)30-25(29)14-8-2-1-3-9-14/h1-13,19-22H
InChIKeyCWUJZPKTZMBEEW-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.65
Rot. Bonds2

About (16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl) benzoate

(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl) benzoate (PubChem CID 2849040) has the molecular formula C25H17NO4 and a molecular weight of 395.41 g/mol. Its IUPAC name is (16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl) benzoate.

Molecular Properties

Compound Name(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl) benzoate
PubChem CID2849040
Molecular FormulaC25H17NO4
Molecular Weight395.41 g/mol
Exact Mass395.12
IUPAC Name(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl) benzoate
SMILESO=C(ON1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)c1ccccc1
InChIInChI=1S/C25H17NO4/c27-23-21-19-15-10-4-5-11-16(15)20(18-13-7-6-12-17(18)19)22(21)24(28)26(23)30-25(29)14-8-2-1-3-9-14/h1-13,19-22H
InChIKeyCWUJZPKTZMBEEW-UHFFFAOYSA-N
XLogP3.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl) benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl) benzoate?
The IUPAC name of (16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl) benzoate (CID 2849040) is (16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl) benzoate.
What is the SMILES notation for (16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl) benzoate?
The canonical SMILES for (16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl) benzoate is O=C(ON1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O)c1ccccc1.
What is the InChIKey of (16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl) benzoate?
The InChIKey is CWUJZPKTZMBEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO4/c27-23-21-19-15-10-4-5-11-16(15)20(18-13-7-6-12-17(18)19)22(21)24(28)26(23)30-25(29)14-8-2-1-3-9-14/h1-13,19-22H.
What are the key properties of (16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl) benzoate?
(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl) benzoate has a molecular weight of 395.41 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl) benzoate is sourced from PubChem (CID 2849040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).