benzyl 4-fluoro-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate

C18H17FN4O3 — CID 23339760

IUPACbenzyl 4-fluoro-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
SMILESO=C1Nc2ccc(F)nc2N2CCN(C(=O)OCc3ccccc3)CC12
InChIInChI=1S/C18H17FN4O3/c19-15-7-6-13-16(21-15)23-9-8-22(10-14(23)17(24)20-13)18(25)26-11-12-4-2-1-3-5-12/h1-7,14H,8-11H2,(H,20,24)
InChIKeyXFEXEDSUGZAVEJ-UHFFFAOYSA-N
MW356.36 g/mol
LogP2.00
Rot. Bonds2

About benzyl 4-fluoro-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate

benzyl 4-fluoro-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate (PubChem CID 23339760) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is benzyl 4-fluoro-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate.

Molecular Properties

Compound Namebenzyl 4-fluoro-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
PubChem CID23339760
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Namebenzyl 4-fluoro-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate
SMILESO=C1Nc2ccc(F)nc2N2CCN(C(=O)OCc3ccccc3)CC12
InChIInChI=1S/C18H17FN4O3/c19-15-7-6-13-16(21-15)23-9-8-22(10-14(23)17(24)20-13)18(25)26-11-12-4-2-1-3-5-12/h1-7,14H,8-11H2,(H,20,24)
InChIKeyXFEXEDSUGZAVEJ-UHFFFAOYSA-N
XLogP2.00
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-fluoro-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate?
The IUPAC name of benzyl 4-fluoro-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate (CID 23339760) is benzyl 4-fluoro-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate.
What is the SMILES notation for benzyl 4-fluoro-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate?
The canonical SMILES for benzyl 4-fluoro-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate is O=C1Nc2ccc(F)nc2N2CCN(C(=O)OCc3ccccc3)CC12.
What is the InChIKey of benzyl 4-fluoro-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate?
The InChIKey is XFEXEDSUGZAVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3/c19-15-7-6-13-16(21-15)23-9-8-22(10-14(23)17(24)20-13)18(25)26-11-12-4-2-1-3-5-12/h1-7,14H,8-11H2,(H,20,24).
What are the key properties of benzyl 4-fluoro-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate?
benzyl 4-fluoro-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate has a molecular weight of 356.36 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-fluoro-9-oxo-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylate is sourced from PubChem (CID 23339760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).