12-(4-fluorocyclohexa-1,3-dien-1-yl)-12,13-diazatetracyclo[8.4.1.03,5.03,8]pentadeca-1(15),8,13-triene

C19H21FN2 — CID 143857373

IUPAC12-(4-fluorocyclohexa-1,3-dien-1-yl)-12,13-diazatetracyclo[8.4.1.03,5.03,8]pentadeca-1(15),8,13-triene
SMILESFC1=CC=C(N2CC3C=C(C=N2)CC24CC2CCC4=C3)CC1
InChIInChI=1S/C19H21FN2/c20-17-3-5-18(6-4-17)22-12-13-7-14(11-21-22)9-19-10-16(19)2-1-15(19)8-13/h3,5,7-8,11,13,16H,1-2,4,6,9-10,12H2
InChIKeyWIQPVBDVSCWJQL-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.49
Rot. Bonds1

About 12-(4-fluorocyclohexa-1,3-dien-1-yl)-12,13-diazatetracyclo[8.4.1.03,5.03,8]pentadeca-1(15),8,13-triene

12-(4-fluorocyclohexa-1,3-dien-1-yl)-12,13-diazatetracyclo[8.4.1.03,5.03,8]pentadeca-1(15),8,13-triene (PubChem CID 143857373) has the molecular formula C19H21FN2 and a molecular weight of 296.39 g/mol. Its IUPAC name is 12-(4-fluorocyclohexa-1,3-dien-1-yl)-12,13-diazatetracyclo[8.4.1.03,5.03,8]pentadeca-1(15),8,13-triene.

Molecular Properties

Compound Name12-(4-fluorocyclohexa-1,3-dien-1-yl)-12,13-diazatetracyclo[8.4.1.03,5.03,8]pentadeca-1(15),8,13-triene
PubChem CID143857373
Molecular FormulaC19H21FN2
Molecular Weight296.39 g/mol
Exact Mass296.17
IUPAC Name12-(4-fluorocyclohexa-1,3-dien-1-yl)-12,13-diazatetracyclo[8.4.1.03,5.03,8]pentadeca-1(15),8,13-triene
SMILESFC1=CC=C(N2CC3C=C(C=N2)CC24CC2CCC4=C3)CC1
InChIInChI=1S/C19H21FN2/c20-17-3-5-18(6-4-17)22-12-13-7-14(11-21-22)9-19-10-16(19)2-1-15(19)8-13/h3,5,7-8,11,13,16H,1-2,4,6,9-10,12H2
InChIKeyWIQPVBDVSCWJQL-UHFFFAOYSA-N
XLogP4.49
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12-(4-fluorocyclohexa-1,3-dien-1-yl)-12,13-diazatetracyclo[8.4.1.03,5.03,8]pentadeca-1(15),8,13-triene 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-(4-fluorocyclohexa-1,3-dien-1-yl)-12,13-diazatetracyclo[8.4.1.03,5.03,8]pentadeca-1(15),8,13-triene?
The IUPAC name of 12-(4-fluorocyclohexa-1,3-dien-1-yl)-12,13-diazatetracyclo[8.4.1.03,5.03,8]pentadeca-1(15),8,13-triene (CID 143857373) is 12-(4-fluorocyclohexa-1,3-dien-1-yl)-12,13-diazatetracyclo[8.4.1.03,5.03,8]pentadeca-1(15),8,13-triene.
What is the SMILES notation for 12-(4-fluorocyclohexa-1,3-dien-1-yl)-12,13-diazatetracyclo[8.4.1.03,5.03,8]pentadeca-1(15),8,13-triene?
The canonical SMILES for 12-(4-fluorocyclohexa-1,3-dien-1-yl)-12,13-diazatetracyclo[8.4.1.03,5.03,8]pentadeca-1(15),8,13-triene is FC1=CC=C(N2CC3C=C(C=N2)CC24CC2CCC4=C3)CC1.
What is the InChIKey of 12-(4-fluorocyclohexa-1,3-dien-1-yl)-12,13-diazatetracyclo[8.4.1.03,5.03,8]pentadeca-1(15),8,13-triene?
The InChIKey is WIQPVBDVSCWJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2/c20-17-3-5-18(6-4-17)22-12-13-7-14(11-21-22)9-19-10-16(19)2-1-15(19)8-13/h3,5,7-8,11,13,16H,1-2,4,6,9-10,12H2.
What are the key properties of 12-(4-fluorocyclohexa-1,3-dien-1-yl)-12,13-diazatetracyclo[8.4.1.03,5.03,8]pentadeca-1(15),8,13-triene?
12-(4-fluorocyclohexa-1,3-dien-1-yl)-12,13-diazatetracyclo[8.4.1.03,5.03,8]pentadeca-1(15),8,13-triene has a molecular weight of 296.39 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-fluorocyclohexa-1,3-dien-1-yl)-12,13-diazatetracyclo[8.4.1.03,5.03,8]pentadeca-1(15),8,13-triene is sourced from PubChem (CID 143857373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).