8-(3-chloro-4-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one

C19H15ClFN3O — CID 139431252

IUPAC8-(3-chloro-4-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one
SMILESO=C1c2c(-c3ccc(F)c(Cl)c3)c3ncccc3n2CCN1C1CC1
InChIInChI=1S/C19H15ClFN3O/c20-13-10-11(3-6-14(13)21)16-17-15(2-1-7-22-17)24-9-8-23(12-4-5-12)19(25)18(16)24/h1-3,6-7,10,12H,4-5,8-9H2
InChIKeyNJYDMAWDLGJGJR-UHFFFAOYSA-N
MW355.80 g/mol
LogP4.11
Rot. Bonds2

About 8-(3-chloro-4-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one

8-(3-chloro-4-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one (PubChem CID 139431252) has the molecular formula C19H15ClFN3O and a molecular weight of 355.80 g/mol. Its IUPAC name is 8-(3-chloro-4-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one.

Molecular Properties

Compound Name8-(3-chloro-4-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one
PubChem CID139431252
Molecular FormulaC19H15ClFN3O
Molecular Weight355.80 g/mol
Exact Mass355.09
IUPAC Name8-(3-chloro-4-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one
SMILESO=C1c2c(-c3ccc(F)c(Cl)c3)c3ncccc3n2CCN1C1CC1
InChIInChI=1S/C19H15ClFN3O/c20-13-10-11(3-6-14(13)21)16-17-15(2-1-7-22-17)24-9-8-23(12-4-5-12)19(25)18(16)24/h1-3,6-7,10,12H,4-5,8-9H2
InChIKeyNJYDMAWDLGJGJR-UHFFFAOYSA-N
XLogP4.11
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.80
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-(3-chloro-4-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-4-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one?
The IUPAC name of 8-(3-chloro-4-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one (CID 139431252) is 8-(3-chloro-4-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one.
What is the SMILES notation for 8-(3-chloro-4-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one?
The canonical SMILES for 8-(3-chloro-4-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one is O=C1c2c(-c3ccc(F)c(Cl)c3)c3ncccc3n2CCN1C1CC1.
What is the InChIKey of 8-(3-chloro-4-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one?
The InChIKey is NJYDMAWDLGJGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O/c20-13-10-11(3-6-14(13)21)16-17-15(2-1-7-22-17)24-9-8-23(12-4-5-12)19(25)18(16)24/h1-3,6-7,10,12H,4-5,8-9H2.
What are the key properties of 8-(3-chloro-4-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one?
8-(3-chloro-4-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one has a molecular weight of 355.80 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-4-fluorophenyl)-11-cyclopropyl-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one is sourced from PubChem (CID 139431252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).