4-(4-chlorophenyl)-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

C20H11ClFN3O — CID 12997792

IUPAC4-(4-chlorophenyl)-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(-c4ccc(Cl)cc4)[nH]c3c3ccc(F)cc3c12
InChIInChI=1S/C20H11ClFN3O/c21-11-3-1-10(2-4-11)19-24-17-13-6-5-12(22)9-15(13)16-14(18(17)25-19)7-8-23-20(16)26/h1-9H,(H,23,26)(H,24,25)
InChIKeyBFENOKRJCQHOIW-UHFFFAOYSA-N
MW363.78 g/mol
LogP5.02
Rot. Bonds1

About 4-(4-chlorophenyl)-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-(4-chlorophenyl)-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 12997792) has the molecular formula C20H11ClFN3O and a molecular weight of 363.78 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-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-(4-chlorophenyl)-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 CID12997792
Molecular FormulaC20H11ClFN3O
Molecular Weight363.78 g/mol
Exact Mass363.06
IUPAC Name4-(4-chlorophenyl)-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(-c4ccc(Cl)cc4)[nH]c3c3ccc(F)cc3c12
InChIInChI=1S/C20H11ClFN3O/c21-11-3-1-10(2-4-11)19-24-17-13-6-5-12(22)9-15(13)16-14(18(17)25-19)7-8-23-20(16)26/h1-9H,(H,23,26)(H,24,25)
InChIKeyBFENOKRJCQHOIW-UHFFFAOYSA-N
XLogP5.02
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.78
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-chlorophenyl)-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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-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-(4-chlorophenyl)-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 12997792) is 4-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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(-c4ccc(Cl)cc4)[nH]c3c3ccc(F)cc3c12.
What is the InChIKey of 4-(4-chlorophenyl)-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 BFENOKRJCQHOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClFN3O/c21-11-3-1-10(2-4-11)19-24-17-13-6-5-12(22)9-15(13)16-14(18(17)25-19)7-8-23-20(16)26/h1-9H,(H,23,26)(H,24,25).
What are the key properties of 4-(4-chlorophenyl)-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-(4-chlorophenyl)-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 363.78 g/mol, XLogP of 5.02, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-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 12997792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).