12-(4-methoxybenzoyl)-8-oxa-14,15,16,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one

C20H12N4O4 — CID 102294044

IUPAC12-(4-methoxybenzoyl)-8-oxa-14,15,16,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one
SMILESCOc1ccc(C(=O)c2cc3c(=O)oc4ccccc4c3n3nnnc23)cc1
InChIInChI=1S/C20H12N4O4/c1-27-12-8-6-11(7-9-12)18(25)15-10-14-17(24-19(15)21-22-23-24)13-4-2-3-5-16(13)28-20(14)26/h2-10H,1H3
InChIKeyJIGCZLJUPRGSRE-UHFFFAOYSA-N
MW372.34 g/mol
LogP2.62
Rot. Bonds3

About 12-(4-methoxybenzoyl)-8-oxa-14,15,16,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one

12-(4-methoxybenzoyl)-8-oxa-14,15,16,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one (PubChem CID 102294044) has the molecular formula C20H12N4O4 and a molecular weight of 372.34 g/mol. Its IUPAC name is 12-(4-methoxybenzoyl)-8-oxa-14,15,16,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one.

Molecular Properties

Compound Name12-(4-methoxybenzoyl)-8-oxa-14,15,16,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one
PubChem CID102294044
Molecular FormulaC20H12N4O4
Molecular Weight372.34 g/mol
Exact Mass372.09
IUPAC Name12-(4-methoxybenzoyl)-8-oxa-14,15,16,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one
SMILESCOc1ccc(C(=O)c2cc3c(=O)oc4ccccc4c3n3nnnc23)cc1
InChIInChI=1S/C20H12N4O4/c1-27-12-8-6-11(7-9-12)18(25)15-10-14-17(24-19(15)21-22-23-24)13-4-2-3-5-16(13)28-20(14)26/h2-10H,1H3
InChIKeyJIGCZLJUPRGSRE-UHFFFAOYSA-N
XLogP2.62
TPSA99.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 12-(4-methoxybenzoyl)-8-oxa-14,15,16,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 12-(4-methoxybenzoyl)-8-oxa-14,15,16,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one?
The IUPAC name of 12-(4-methoxybenzoyl)-8-oxa-14,15,16,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one (CID 102294044) is 12-(4-methoxybenzoyl)-8-oxa-14,15,16,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one.
What is the SMILES notation for 12-(4-methoxybenzoyl)-8-oxa-14,15,16,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one?
The canonical SMILES for 12-(4-methoxybenzoyl)-8-oxa-14,15,16,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one is COc1ccc(C(=O)c2cc3c(=O)oc4ccccc4c3n3nnnc23)cc1.
What is the InChIKey of 12-(4-methoxybenzoyl)-8-oxa-14,15,16,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one?
The InChIKey is JIGCZLJUPRGSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O4/c1-27-12-8-6-11(7-9-12)18(25)15-10-14-17(24-19(15)21-22-23-24)13-4-2-3-5-16(13)28-20(14)26/h2-10H,1H3.
What are the key properties of 12-(4-methoxybenzoyl)-8-oxa-14,15,16,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one?
12-(4-methoxybenzoyl)-8-oxa-14,15,16,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one has a molecular weight of 372.34 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-methoxybenzoyl)-8-oxa-14,15,16,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one is sourced from PubChem (CID 102294044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).