(4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) benzoate

C21H13NO5 — CID 2816529

IUPAC(4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) benzoate
SMILESO=C(Oc1cc(=O)oc2c1c(=O)n1c3c(cccc23)CC1)c1ccccc1
InChIInChI=1S/C21H13NO5/c23-16-11-15(26-21(25)13-5-2-1-3-6-13)17-19(27-16)14-8-4-7-12-9-10-22(18(12)14)20(17)24/h1-8,11H,9-10H2
InChIKeyJFXJPALAKOIIEH-UHFFFAOYSA-N
MW359.34 g/mol
LogP2.88
Rot. Bonds2

About (4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) benzoate

(4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) benzoate (PubChem CID 2816529) has the molecular formula C21H13NO5 and a molecular weight of 359.34 g/mol. Its IUPAC name is (4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) benzoate.

Molecular Properties

Compound Name(4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) benzoate
PubChem CID2816529
Molecular FormulaC21H13NO5
Molecular Weight359.34 g/mol
Exact Mass359.08
IUPAC Name(4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) benzoate
SMILESO=C(Oc1cc(=O)oc2c1c(=O)n1c3c(cccc23)CC1)c1ccccc1
InChIInChI=1S/C21H13NO5/c23-16-11-15(26-21(25)13-5-2-1-3-6-13)17-19(27-16)14-8-4-7-12-9-10-22(18(12)14)20(17)24/h1-8,11H,9-10H2
InChIKeyJFXJPALAKOIIEH-UHFFFAOYSA-N
XLogP2.88
TPSA78.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.88
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[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) benzoate?
The IUPAC name of (4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) benzoate (CID 2816529) is (4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) benzoate.
What is the SMILES notation for (4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) benzoate?
The canonical SMILES for (4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) benzoate is O=C(Oc1cc(=O)oc2c1c(=O)n1c3c(cccc23)CC1)c1ccccc1.
What is the InChIKey of (4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) benzoate?
The InChIKey is JFXJPALAKOIIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO5/c23-16-11-15(26-21(25)13-5-2-1-3-6-13)17-19(27-16)14-8-4-7-12-9-10-22(18(12)14)20(17)24/h1-8,11H,9-10H2.
What are the key properties of (4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) benzoate?
(4,8-dioxo-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) benzoate has a molecular weight of 359.34 g/mol, XLogP of 2.88, 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[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaen-6-yl) benzoate is sourced from PubChem (CID 2816529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).