8-tert-butyl-3-fluoro-13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid

C23H26FN3O5 — CID 135366080

IUPAC8-tert-butyl-3-fluoro-13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
SMILESCOCCCOc1cccc2c3n(nc12)CC(C(C)(C)C)n1cc(C(=O)O)c(=O)c(F)c1-3
InChIInChI=1S/C23H26FN3O5/c1-23(2,3)16-12-27-19(20-17(24)21(28)14(22(29)30)11-26(16)20)13-7-5-8-15(18(13)25-27)32-10-6-9-31-4/h5,7-8,11,16H,6,9-10,12H2,1-4H3,(H,29,30)
InChIKeyNBFCXVDSYGMLLV-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.72
Rot. Bonds6

About 8-tert-butyl-3-fluoro-13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid

8-tert-butyl-3-fluoro-13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid (PubChem CID 135366080) has the molecular formula C23H26FN3O5 and a molecular weight of 443.48 g/mol. Its IUPAC name is 8-tert-butyl-3-fluoro-13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name8-tert-butyl-3-fluoro-13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
PubChem CID135366080
Molecular FormulaC23H26FN3O5
Molecular Weight443.48 g/mol
Exact Mass443.19
IUPAC Name8-tert-butyl-3-fluoro-13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
SMILESCOCCCOc1cccc2c3n(nc12)CC(C(C)(C)C)n1cc(C(=O)O)c(=O)c(F)c1-3
InChIInChI=1S/C23H26FN3O5/c1-23(2,3)16-12-27-19(20-17(24)21(28)14(22(29)30)11-26(16)20)13-7-5-8-15(18(13)25-27)32-10-6-9-31-4/h5,7-8,11,16H,6,9-10,12H2,1-4H3,(H,29,30)
InChIKeyNBFCXVDSYGMLLV-UHFFFAOYSA-N
XLogP3.72
TPSA95.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-tert-butyl-3-fluoro-13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-3-fluoro-13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid?
The IUPAC name of 8-tert-butyl-3-fluoro-13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid (CID 135366080) is 8-tert-butyl-3-fluoro-13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid.
What is the SMILES notation for 8-tert-butyl-3-fluoro-13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid?
The canonical SMILES for 8-tert-butyl-3-fluoro-13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid is COCCCOc1cccc2c3n(nc12)CC(C(C)(C)C)n1cc(C(=O)O)c(=O)c(F)c1-3.
What is the InChIKey of 8-tert-butyl-3-fluoro-13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid?
The InChIKey is NBFCXVDSYGMLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O5/c1-23(2,3)16-12-27-19(20-17(24)21(28)14(22(29)30)11-26(16)20)13-7-5-8-15(18(13)25-27)32-10-6-9-31-4/h5,7-8,11,16H,6,9-10,12H2,1-4H3,(H,29,30).
What are the key properties of 8-tert-butyl-3-fluoro-13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid?
8-tert-butyl-3-fluoro-13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid has a molecular weight of 443.48 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-3-fluoro-13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid is sourced from PubChem (CID 135366080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).