(4,8-dioxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaen-6-yl) benzoate

C22H15NO5 — CID 2816458

IUPAC(4,8-dioxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaen-6-yl) benzoate
SMILESO=C(Oc1cc(=O)oc2c1c(=O)n1c3c(cccc23)CCC1)c1ccccc1
InChIInChI=1S/C22H15NO5/c24-17-12-16(27-22(26)14-6-2-1-3-7-14)18-20(28-17)15-10-4-8-13-9-5-11-23(19(13)15)21(18)25/h1-4,6-8,10,12H,5,9,11H2
InChIKeyIEUPKYICLQWTCW-UHFFFAOYSA-N
MW373.36 g/mol
LogP3.27
Rot. Bonds2

About (4,8-dioxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaen-6-yl) benzoate

(4,8-dioxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaen-6-yl) benzoate (PubChem CID 2816458) has the molecular formula C22H15NO5 and a molecular weight of 373.36 g/mol. Its IUPAC name is (4,8-dioxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaen-6-yl) benzoate.

Molecular Properties

Compound Name(4,8-dioxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaen-6-yl) benzoate
PubChem CID2816458
Molecular FormulaC22H15NO5
Molecular Weight373.36 g/mol
Exact Mass373.10
IUPAC Name(4,8-dioxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaen-6-yl) benzoate
SMILESO=C(Oc1cc(=O)oc2c1c(=O)n1c3c(cccc23)CCC1)c1ccccc1
InChIInChI=1S/C22H15NO5/c24-17-12-16(27-22(26)14-6-2-1-3-7-14)18-20(28-17)15-10-4-8-13-9-5-11-23(19(13)15)21(18)25/h1-4,6-8,10,12H,5,9,11H2
InChIKeyIEUPKYICLQWTCW-UHFFFAOYSA-N
XLogP3.27
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,8-dioxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaen-6-yl) benzoate?
The IUPAC name of (4,8-dioxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaen-6-yl) benzoate (CID 2816458) is (4,8-dioxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaen-6-yl) benzoate.
What is the SMILES notation for (4,8-dioxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaen-6-yl) benzoate?
The canonical SMILES for (4,8-dioxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaen-6-yl) benzoate is O=C(Oc1cc(=O)oc2c1c(=O)n1c3c(cccc23)CCC1)c1ccccc1.
What is the InChIKey of (4,8-dioxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaen-6-yl) benzoate?
The InChIKey is IEUPKYICLQWTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO5/c24-17-12-16(27-22(26)14-6-2-1-3-7-14)18-20(28-17)15-10-4-8-13-9-5-11-23(19(13)15)21(18)25/h1-4,6-8,10,12H,5,9,11H2.
What are the key properties of (4,8-dioxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaen-6-yl) benzoate?
(4,8-dioxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaen-6-yl) benzoate has a molecular weight of 373.36 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,8-dioxo-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,13(17),14-pentaen-6-yl) benzoate is sourced from PubChem (CID 2816458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).