5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,15,17-hexaene-13,14-dione

C16H9NO4 — CID 10989576

IUPAC5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,15,17-hexaene-13,14-dione
SMILESO=C1C(=O)N2Cc3cc4c(cc3-c3cccc1c32)OCO4
InChIInChI=1S/C16H9NO4/c18-15-10-3-1-2-9-11-5-13-12(20-7-21-13)4-8(11)6-17(14(9)10)16(15)19/h1-5H,6-7H2
InChIKeyRCQFTENRAHBTTI-UHFFFAOYSA-N
MW279.25 g/mol
LogP2.13
Rot. Bonds

About 5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,15,17-hexaene-13,14-dione

5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,15,17-hexaene-13,14-dione (PubChem CID 10989576) has the molecular formula C16H9NO4 and a molecular weight of 279.25 g/mol. Its IUPAC name is 5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,15,17-hexaene-13,14-dione.

Molecular Properties

Compound Name5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,15,17-hexaene-13,14-dione
PubChem CID10989576
Molecular FormulaC16H9NO4
Molecular Weight279.25 g/mol
Exact Mass279.05
IUPAC Name5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,15,17-hexaene-13,14-dione
SMILESO=C1C(=O)N2Cc3cc4c(cc3-c3cccc1c32)OCO4
InChIInChI=1S/C16H9NO4/c18-15-10-3-1-2-9-11-5-13-12(20-7-21-13)4-8(11)6-17(14(9)10)16(15)19/h1-5H,6-7H2
InChIKeyRCQFTENRAHBTTI-UHFFFAOYSA-N
XLogP2.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,15,17-hexaene-13,14-dione with MolForge

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Related Compounds

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CID 155017360
4,6-dioxa-12,14-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-1,3(7),8,10-tetraen-13-one
CID 102283248
cyclopenta[f][1,3]benzodioxole-5,7-dione
CID 11127061
(6R)-6-methyl-6,7-dihydro-5H-benzo[f][1,3]benzodioxol-8-one
CID 134967336
7-(5-bromo-2-pyridinyl)-3,8-dihydro-2H-[1,4]dioxino[2,3-f]isoindol-6-one
CID 42598209
6-(2-phenylethyl)-8H-[1,3]dioxolo[4,5-g]isoquinoline-5,7-dione
CID 134830941
2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione
CID 126397583
5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-1(17),2,4(8),9-tetraen-13-one
CID 12004086
2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione
CID 2853218
6-bromo-5,6-dihydrocyclopenta[f][1,3]benzodioxol-7-one
CID 10944996
6-amino-5,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-7-one
CID 121215736

Frequently Asked Questions

What is the IUPAC name of 5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,15,17-hexaene-13,14-dione?
The IUPAC name of 5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,15,17-hexaene-13,14-dione (CID 10989576) is 5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,15,17-hexaene-13,14-dione.
What is the SMILES notation for 5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,15,17-hexaene-13,14-dione?
The canonical SMILES for 5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,15,17-hexaene-13,14-dione is O=C1C(=O)N2Cc3cc4c(cc3-c3cccc1c32)OCO4.
What is the InChIKey of 5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,15,17-hexaene-13,14-dione?
The InChIKey is RCQFTENRAHBTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO4/c18-15-10-3-1-2-9-11-5-13-12(20-7-21-13)4-8(11)6-17(14(9)10)16(15)19/h1-5H,6-7H2.
What are the key properties of 5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,15,17-hexaene-13,14-dione?
5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,15,17-hexaene-13,14-dione has a molecular weight of 279.25 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-1(19),2,4(8),9,15,17-hexaene-13,14-dione is sourced from PubChem (CID 10989576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).