5-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)benzene-1,3-dicarbaldehyde

C23H19NO4 — CID 170907734

IUPAC5-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)benzene-1,3-dicarbaldehyde
SMILESO=Cc1cc(C=O)cc(-c2cc(=O)oc3c4c5c(cc23)CCCN5CCC4)c1
InChIInChI=1S/C23H19NO4/c25-12-14-7-15(13-26)9-17(8-14)19-11-21(27)28-23-18-4-2-6-24-5-1-3-16(22(18)24)10-20(19)23/h7-13H,1-6H2
InChIKeyGZFSQPOLKQOOGD-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.78
Rot. Bonds3

About 5-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)benzene-1,3-dicarbaldehyde

5-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)benzene-1,3-dicarbaldehyde (PubChem CID 170907734) has the molecular formula C23H19NO4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 5-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)benzene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name5-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)benzene-1,3-dicarbaldehyde
PubChem CID170907734
Molecular FormulaC23H19NO4
Molecular Weight373.41 g/mol
Exact Mass373.13
IUPAC Name5-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)benzene-1,3-dicarbaldehyde
SMILESO=Cc1cc(C=O)cc(-c2cc(=O)oc3c4c5c(cc23)CCCN5CCC4)c1
InChIInChI=1S/C23H19NO4/c25-12-14-7-15(13-26)9-17(8-14)19-11-21(27)28-23-18-4-2-6-24-5-1-3-16(22(18)24)10-20(19)23/h7-13H,1-6H2
InChIKeyGZFSQPOLKQOOGD-UHFFFAOYSA-N
XLogP3.78
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)benzene-1,3-dicarbaldehyde?
The IUPAC name of 5-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)benzene-1,3-dicarbaldehyde (CID 170907734) is 5-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)benzene-1,3-dicarbaldehyde.
What is the SMILES notation for 5-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)benzene-1,3-dicarbaldehyde?
The canonical SMILES for 5-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)benzene-1,3-dicarbaldehyde is O=Cc1cc(C=O)cc(-c2cc(=O)oc3c4c5c(cc23)CCCN5CCC4)c1.
What is the InChIKey of 5-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)benzene-1,3-dicarbaldehyde?
The InChIKey is GZFSQPOLKQOOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4/c25-12-14-7-15(13-26)9-17(8-14)19-11-21(27)28-23-18-4-2-6-24-5-1-3-16(22(18)24)10-20(19)23/h7-13H,1-6H2.
What are the key properties of 5-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)benzene-1,3-dicarbaldehyde?
5-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)benzene-1,3-dicarbaldehyde has a molecular weight of 373.41 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)benzene-1,3-dicarbaldehyde is sourced from PubChem (CID 170907734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).