5-fluoro-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene

C18H10FN3 — CID 138977312

IUPAC5-fluoro-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene
SMILESFc1ccc2nc3ccc4ccc5cccnc5c4n3c2c1
InChIInChI=1S/C18H10FN3/c19-13-6-7-14-15(10-13)22-16(21-14)8-5-12-4-3-11-2-1-9-20-17(11)18(12)22/h1-10H
InChIKeyGBSBLJWVOPSXMY-UHFFFAOYSA-N
MW287.30 g/mol
LogP4.33
Rot. Bonds

About 5-fluoro-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene

5-fluoro-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene (PubChem CID 138977312) has the molecular formula C18H10FN3 and a molecular weight of 287.30 g/mol. Its IUPAC name is 5-fluoro-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene.

Molecular Properties

Compound Name5-fluoro-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene
PubChem CID138977312
Molecular FormulaC18H10FN3
Molecular Weight287.30 g/mol
Exact Mass287.09
IUPAC Name5-fluoro-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene
SMILESFc1ccc2nc3ccc4ccc5cccnc5c4n3c2c1
InChIInChI=1S/C18H10FN3/c19-13-6-7-14-15(10-13)22-16(21-14)8-5-12-4-3-11-2-1-9-20-17(11)18(12)22/h1-10H
InChIKeyGBSBLJWVOPSXMY-UHFFFAOYSA-N
XLogP4.33
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-fluoro-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene?
The IUPAC name of 5-fluoro-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene (CID 138977312) is 5-fluoro-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene.
What is the SMILES notation for 5-fluoro-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene?
The canonical SMILES for 5-fluoro-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene is Fc1ccc2nc3ccc4ccc5cccnc5c4n3c2c1.
What is the InChIKey of 5-fluoro-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene?
The InChIKey is GBSBLJWVOPSXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10FN3/c19-13-6-7-14-15(10-13)22-16(21-14)8-5-12-4-3-11-2-1-9-20-17(11)18(12)22/h1-10H.
What are the key properties of 5-fluoro-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene?
5-fluoro-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene has a molecular weight of 287.30 g/mol, XLogP of 4.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,9,20-triazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),3(8),4,6,9,11,14,16(21),17,19-decaene is sourced from PubChem (CID 138977312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).