12-amino-5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one

C17H13ClFN3O — CID 23049915

IUPAC12-amino-5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one
SMILESNC1C(=O)NCc2ccc(Cl)c3cc(-c4ccccc4F)n1c23
InChIInChI=1S/C17H13ClFN3O/c18-12-6-5-9-8-21-17(23)16(20)22-14(7-11(12)15(9)22)10-3-1-2-4-13(10)19/h1-7,16H,8,20H2,(H,21,23)
InChIKeyMLVBMXTUWDNDQC-UHFFFAOYSA-N
MW329.76 g/mol
LogP3.19
Rot. Bonds1

About 12-amino-5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one

12-amino-5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one (PubChem CID 23049915) has the molecular formula C17H13ClFN3O and a molecular weight of 329.76 g/mol. Its IUPAC name is 12-amino-5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one.

Molecular Properties

Compound Name12-amino-5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one
PubChem CID23049915
Molecular FormulaC17H13ClFN3O
Molecular Weight329.76 g/mol
Exact Mass329.07
IUPAC Name12-amino-5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one
SMILESNC1C(=O)NCc2ccc(Cl)c3cc(-c4ccccc4F)n1c23
InChIInChI=1S/C17H13ClFN3O/c18-12-6-5-9-8-21-17(23)16(20)22-14(7-11(12)15(9)22)10-3-1-2-4-13(10)19/h1-7,16H,8,20H2,(H,21,23)
InChIKeyMLVBMXTUWDNDQC-UHFFFAOYSA-N
XLogP3.19
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 12-amino-5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-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 12-amino-5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one?
The IUPAC name of 12-amino-5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one (CID 23049915) is 12-amino-5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one.
What is the SMILES notation for 12-amino-5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one?
The canonical SMILES for 12-amino-5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one is NC1C(=O)NCc2ccc(Cl)c3cc(-c4ccccc4F)n1c23.
What is the InChIKey of 12-amino-5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one?
The InChIKey is MLVBMXTUWDNDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O/c18-12-6-5-9-8-21-17(23)16(20)22-14(7-11(12)15(9)22)10-3-1-2-4-13(10)19/h1-7,16H,8,20H2,(H,21,23).
What are the key properties of 12-amino-5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one?
12-amino-5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one has a molecular weight of 329.76 g/mol, XLogP of 3.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one is sourced from PubChem (CID 23049915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).