1-(5-fluoro-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione

C26H27FN2O6 — CID 24860371

IUPAC1-(5-fluoro-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
SMILESCOc1cc(C(=O)C(=O)N2C3CCCC2C2c4cc(F)ccc4CCN2C3=O)cc(OC)c1OC
InChIInChI=1S/C26H27FN2O6/c1-33-20-11-15(12-21(34-2)24(20)35-3)23(30)26(32)29-18-5-4-6-19(29)25(31)28-10-9-14-7-8-16(27)13-17(14)22(18)28/h7-8,11-13,18-19,22H,4-6,9-10H2,1-3H3
InChIKeyLBLTWQAWIYVBFM-UHFFFAOYSA-N
MW482.51 g/mol
LogP2.92
Rot. Bonds5

About 1-(5-fluoro-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione

1-(5-fluoro-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione (PubChem CID 24860371) has the molecular formula C26H27FN2O6 and a molecular weight of 482.51 g/mol. Its IUPAC name is 1-(5-fluoro-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(5-fluoro-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
PubChem CID24860371
Molecular FormulaC26H27FN2O6
Molecular Weight482.51 g/mol
Exact Mass482.19
IUPAC Name1-(5-fluoro-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
SMILESCOc1cc(C(=O)C(=O)N2C3CCCC2C2c4cc(F)ccc4CCN2C3=O)cc(OC)c1OC
InChIInChI=1S/C26H27FN2O6/c1-33-20-11-15(12-21(34-2)24(20)35-3)23(30)26(32)29-18-5-4-6-19(29)25(31)28-10-9-14-7-8-16(27)13-17(14)22(18)28/h7-8,11-13,18-19,22H,4-6,9-10H2,1-3H3
InChIKeyLBLTWQAWIYVBFM-UHFFFAOYSA-N
XLogP2.92
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(5-fluoro-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
The IUPAC name of 1-(5-fluoro-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione (CID 24860371) is 1-(5-fluoro-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(5-fluoro-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1-(5-fluoro-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione is COc1cc(C(=O)C(=O)N2C3CCCC2C2c4cc(F)ccc4CCN2C3=O)cc(OC)c1OC.
What is the InChIKey of 1-(5-fluoro-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
The InChIKey is LBLTWQAWIYVBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O6/c1-33-20-11-15(12-21(34-2)24(20)35-3)23(30)26(32)29-18-5-4-6-19(29)25(31)28-10-9-14-7-8-16(27)13-17(14)22(18)28/h7-8,11-13,18-19,22H,4-6,9-10H2,1-3H3.
What are the key properties of 1-(5-fluoro-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
1-(5-fluoro-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione has a molecular weight of 482.51 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 24860371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).