13-chloro-5-[2-(3-fluorophenyl)acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C19H15ClFN3O2 — CID 91632521

IUPAC13-chloro-5-[2-(3-fluorophenyl)acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(Cc1cccc(F)c1)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1
InChIInChI=1S/C19H15ClFN3O2/c20-13-4-5-17-22-16-6-7-23(11-15(16)19(26)24(17)10-13)18(25)9-12-2-1-3-14(21)8-12/h1-5,8,10H,6-7,9,11H2
InChIKeyMPPHHZFUUFXEDB-UHFFFAOYSA-N
MW371.80 g/mol
LogP2.61
Rot. Bonds2

About 13-chloro-5-[2-(3-fluorophenyl)acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

13-chloro-5-[2-(3-fluorophenyl)acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91632521) has the molecular formula C19H15ClFN3O2 and a molecular weight of 371.80 g/mol. Its IUPAC name is 13-chloro-5-[2-(3-fluorophenyl)acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name13-chloro-5-[2-(3-fluorophenyl)acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91632521
Molecular FormulaC19H15ClFN3O2
Molecular Weight371.80 g/mol
Exact Mass371.08
IUPAC Name13-chloro-5-[2-(3-fluorophenyl)acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(Cc1cccc(F)c1)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1
InChIInChI=1S/C19H15ClFN3O2/c20-13-4-5-17-22-16-6-7-23(11-15(16)19(26)24(17)10-13)18(25)9-12-2-1-3-14(21)8-12/h1-5,8,10H,6-7,9,11H2
InChIKeyMPPHHZFUUFXEDB-UHFFFAOYSA-N
XLogP2.61
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.80
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13-chloro-5-[2-(3-fluorophenyl)acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 13-chloro-5-[2-(3-fluorophenyl)acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91632521) is 13-chloro-5-[2-(3-fluorophenyl)acetyl]-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-chloro-5-[2-(3-fluorophenyl)acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 13-chloro-5-[2-(3-fluorophenyl)acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is O=C(Cc1cccc(F)c1)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1.
What is the InChIKey of 13-chloro-5-[2-(3-fluorophenyl)acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is MPPHHZFUUFXEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O2/c20-13-4-5-17-22-16-6-7-23(11-15(16)19(26)24(17)10-13)18(25)9-12-2-1-3-14(21)8-12/h1-5,8,10H,6-7,9,11H2.
What are the key properties of 13-chloro-5-[2-(3-fluorophenyl)acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
13-chloro-5-[2-(3-fluorophenyl)acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 371.80 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-5-[2-(3-fluorophenyl)acetyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 91632521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).