6-isocyano-7-(3,4,5-trifluorophenyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene

C23H8F3N5 — CID 58084903

IUPAC6-isocyano-7-(3,4,5-trifluorophenyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene
SMILES[C-]#[N+]c1nc2nc3c(nc2nc1-c1cc(F)c(F)c(F)c1)-c1cccc2cccc-3c12
InChIInChI=1S/C23H8F3N5/c1-27-21-18(11-8-14(24)17(26)15(25)9-11)28-22-23(31-21)30-20-13-7-3-5-10-4-2-6-12(16(10)13)19(20)29-22/h2-9H
InChIKeyJAIZRKMHNGFWJL-UHFFFAOYSA-N
MW411.35 g/mol
LogP5.86
Rot. Bonds1

About 6-isocyano-7-(3,4,5-trifluorophenyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene

6-isocyano-7-(3,4,5-trifluorophenyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene (PubChem CID 58084903) has the molecular formula C23H8F3N5 and a molecular weight of 411.35 g/mol. Its IUPAC name is 6-isocyano-7-(3,4,5-trifluorophenyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene.

Molecular Properties

Compound Name6-isocyano-7-(3,4,5-trifluorophenyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene
PubChem CID58084903
Molecular FormulaC23H8F3N5
Molecular Weight411.35 g/mol
Exact Mass411.07
IUPAC Name6-isocyano-7-(3,4,5-trifluorophenyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene
SMILES[C-]#[N+]c1nc2nc3c(nc2nc1-c1cc(F)c(F)c(F)c1)-c1cccc2cccc-3c12
InChIInChI=1S/C23H8F3N5/c1-27-21-18(11-8-14(24)17(26)15(25)9-11)28-22-23(31-21)30-20-13-7-3-5-10-4-2-6-12(16(10)13)19(20)29-22/h2-9H
InChIKeyJAIZRKMHNGFWJL-UHFFFAOYSA-N
XLogP5.86
TPSA55.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.35
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 6-isocyano-7-(3,4,5-trifluorophenyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene 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 6-isocyano-7-(3,4,5-trifluorophenyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene?
The IUPAC name of 6-isocyano-7-(3,4,5-trifluorophenyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene (CID 58084903) is 6-isocyano-7-(3,4,5-trifluorophenyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene.
What is the SMILES notation for 6-isocyano-7-(3,4,5-trifluorophenyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene?
The canonical SMILES for 6-isocyano-7-(3,4,5-trifluorophenyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene is [C-]#[N+]c1nc2nc3c(nc2nc1-c1cc(F)c(F)c(F)c1)-c1cccc2cccc-3c12.
What is the InChIKey of 6-isocyano-7-(3,4,5-trifluorophenyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene?
The InChIKey is JAIZRKMHNGFWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H8F3N5/c1-27-21-18(11-8-14(24)17(26)15(25)9-11)28-22-23(31-21)30-20-13-7-3-5-10-4-2-6-12(16(10)13)19(20)29-22/h2-9H.
What are the key properties of 6-isocyano-7-(3,4,5-trifluorophenyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene?
6-isocyano-7-(3,4,5-trifluorophenyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene has a molecular weight of 411.35 g/mol, XLogP of 5.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyano-7-(3,4,5-trifluorophenyl)-3,5,8,10-tetrazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2(11),3,5,7,9,12,14,16(20),17-decaene is sourced from PubChem (CID 58084903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).