butyl 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate

C21H17NO4 — CID 7728341

IUPACbutyl 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate
SMILESCCCCOC(=O)c1c2c3c(cccc3[nH]c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C21H17NO4/c1-2-3-11-26-21(25)18-17-12-7-4-5-8-13(12)19(23)14-9-6-10-15(16(14)17)22-20(18)24/h4-10H,2-3,11H2,1H3,(H,22,24)
InChIKeySHHUDNGUPPQPIQ-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.70
Rot. Bonds4

About butyl 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate

butyl 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate (PubChem CID 7728341) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is butyl 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate.

Molecular Properties

Compound Namebutyl 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate
PubChem CID7728341
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Namebutyl 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate
SMILESCCCCOC(=O)c1c2c3c(cccc3[nH]c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C21H17NO4/c1-2-3-11-26-21(25)18-17-12-7-4-5-8-13(12)19(23)14-9-6-10-15(16(14)17)22-20(18)24/h4-10H,2-3,11H2,1H3,(H,22,24)
InChIKeySHHUDNGUPPQPIQ-UHFFFAOYSA-N
XLogP3.70
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate?
The IUPAC name of butyl 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate (CID 7728341) is butyl 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate.
What is the SMILES notation for butyl 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate?
The canonical SMILES for butyl 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate is CCCCOC(=O)c1c2c3c(cccc3[nH]c1=O)C(=O)c1ccccc1-2.
What is the InChIKey of butyl 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate?
The InChIKey is SHHUDNGUPPQPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-2-3-11-26-21(25)18-17-12-7-4-5-8-13(12)19(23)14-9-6-10-15(16(14)17)22-20(18)24/h4-10H,2-3,11H2,1H3,(H,22,24).
What are the key properties of butyl 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate?
butyl 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate is sourced from PubChem (CID 7728341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).