13-fluoro-5-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C21H18FN3O3 — CID 117055259

IUPAC13-fluoro-5-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCOc1ccccc1/C=C/C(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1
InChIInChI=1S/C21H18FN3O3/c1-28-18-5-3-2-4-14(18)6-9-20(26)24-11-10-17-16(13-24)21(27)25-12-15(22)7-8-19(25)23-17/h2-9,12H,10-11,13H2,1H3/b9-6+
InChIKeyADTZAWDKWCLZGX-RMKNXTFCSA-N
MW379.39 g/mol
LogP2.44
Rot. Bonds3

About 13-fluoro-5-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

13-fluoro-5-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 117055259) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is 13-fluoro-5-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name13-fluoro-5-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID117055259
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Name13-fluoro-5-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCOc1ccccc1/C=C/C(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1
InChIInChI=1S/C21H18FN3O3/c1-28-18-5-3-2-4-14(18)6-9-20(26)24-11-10-17-16(13-24)21(27)25-12-15(22)7-8-19(25)23-17/h2-9,12H,10-11,13H2,1H3/b9-6+
InChIKeyADTZAWDKWCLZGX-RMKNXTFCSA-N
XLogP2.44
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-fluoro-5-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 13-fluoro-5-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 117055259) is 13-fluoro-5-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 13-fluoro-5-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 13-fluoro-5-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is COc1ccccc1/C=C/C(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1.
What is the InChIKey of 13-fluoro-5-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is ADTZAWDKWCLZGX-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-28-18-5-3-2-4-14(18)6-9-20(26)24-11-10-17-16(13-24)21(27)25-12-15(22)7-8-19(25)23-17/h2-9,12H,10-11,13H2,1H3/b9-6+.
What are the key properties of 13-fluoro-5-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
13-fluoro-5-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 379.39 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-fluoro-5-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 117055259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).