4-(2-chloro-6-fluorophenyl)-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one

C20H10ClF2N3O — CID 12997805

IUPAC4-(2-chloro-6-fluorophenyl)-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
SMILESO=c1[nH]ccc2c3nc(-c4c(F)cccc4Cl)[nH]c3c3ccc(F)cc3c12
InChIInChI=1S/C20H10ClF2N3O/c21-13-2-1-3-14(23)16(13)19-25-17-10-5-4-9(22)8-12(10)15-11(18(17)26-19)6-7-24-20(15)27/h1-8H,(H,24,27)(H,25,26)
InChIKeyCMQVWDQTOHJZLK-UHFFFAOYSA-N
MW381.77 g/mol
LogP5.16
Rot. Bonds1

About 4-(2-chloro-6-fluorophenyl)-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one

4-(2-chloro-6-fluorophenyl)-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one (PubChem CID 12997805) has the molecular formula C20H10ClF2N3O and a molecular weight of 381.77 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
PubChem CID12997805
Molecular FormulaC20H10ClF2N3O
Molecular Weight381.77 g/mol
Exact Mass381.05
IUPAC Name4-(2-chloro-6-fluorophenyl)-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
SMILESO=c1[nH]ccc2c3nc(-c4c(F)cccc4Cl)[nH]c3c3ccc(F)cc3c12
InChIInChI=1S/C20H10ClF2N3O/c21-13-2-1-3-14(23)16(13)19-25-17-10-5-4-9(22)8-12(10)15-11(18(17)26-19)6-7-24-20(15)27/h1-8H,(H,24,27)(H,25,26)
InChIKeyCMQVWDQTOHJZLK-UHFFFAOYSA-N
XLogP5.16
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.77
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(2-chloro-6-fluorophenyl)-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-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 4-(2-chloro-6-fluorophenyl)-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one (CID 12997805) is 4-(2-chloro-6-fluorophenyl)-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one is O=c1[nH]ccc2c3nc(-c4c(F)cccc4Cl)[nH]c3c3ccc(F)cc3c12.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
The InChIKey is CMQVWDQTOHJZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClF2N3O/c21-13-2-1-3-14(23)16(13)19-25-17-10-5-4-9(22)8-12(10)15-11(18(17)26-19)6-7-24-20(15)27/h1-8H,(H,24,27)(H,25,26).
What are the key properties of 4-(2-chloro-6-fluorophenyl)-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one?
4-(2-chloro-6-fluorophenyl)-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one has a molecular weight of 381.77 g/mol, XLogP of 5.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one is sourced from PubChem (CID 12997805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).