12-chloro-11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene

C18H14ClFN4 — CID 58034746

IUPAC12-chloro-11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
SMILESCC(C)c1cc2ncc3cc(-c4ccccc4F)c(Cl)nc3n2n1
InChIInChI=1S/C18H14ClFN4/c1-10(2)15-8-16-21-9-11-7-13(12-5-3-4-6-14(12)20)17(19)22-18(11)24(16)23-15/h3-10H,1-2H3
InChIKeyHEUWOPFFVODSIA-UHFFFAOYSA-N
MW340.79 g/mol
LogP4.86
Rot. Bonds2

About 12-chloro-11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene

12-chloro-11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene (PubChem CID 58034746) has the molecular formula C18H14ClFN4 and a molecular weight of 340.79 g/mol. Its IUPAC name is 12-chloro-11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene.

Molecular Properties

Compound Name12-chloro-11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
PubChem CID58034746
Molecular FormulaC18H14ClFN4
Molecular Weight340.79 g/mol
Exact Mass340.09
IUPAC Name12-chloro-11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
SMILESCC(C)c1cc2ncc3cc(-c4ccccc4F)c(Cl)nc3n2n1
InChIInChI=1S/C18H14ClFN4/c1-10(2)15-8-16-21-9-11-7-13(12-5-3-4-6-14(12)20)17(19)22-18(11)24(16)23-15/h3-10H,1-2H3
InChIKeyHEUWOPFFVODSIA-UHFFFAOYSA-N
XLogP4.86
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The IUPAC name of 12-chloro-11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene (CID 58034746) is 12-chloro-11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene.
What is the SMILES notation for 12-chloro-11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The canonical SMILES for 12-chloro-11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene is CC(C)c1cc2ncc3cc(-c4ccccc4F)c(Cl)nc3n2n1.
What is the InChIKey of 12-chloro-11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The InChIKey is HEUWOPFFVODSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4/c1-10(2)15-8-16-21-9-11-7-13(12-5-3-4-6-14(12)20)17(19)22-18(11)24(16)23-15/h3-10H,1-2H3.
What are the key properties of 12-chloro-11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
12-chloro-11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene has a molecular weight of 340.79 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene is sourced from PubChem (CID 58034746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).