9-fluoro-6-(4-fluorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine

C18H15F2N3 — CID 3060166

IUPAC9-fluoro-6-(4-fluorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
SMILESCc1nnc2n1-c1cc(F)ccc1C(c1ccc(F)cc1)CC2
InChIInChI=1S/C18H15F2N3/c1-11-21-22-18-9-8-15(12-2-4-13(19)5-3-12)16-7-6-14(20)10-17(16)23(11)18/h2-7,10,15H,8-9H2,1H3
InChIKeyRPSFTORJNMCMSR-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.93
Rot. Bonds1

About 9-fluoro-6-(4-fluorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine

9-fluoro-6-(4-fluorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine (PubChem CID 3060166) has the molecular formula C18H15F2N3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 9-fluoro-6-(4-fluorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine.

Molecular Properties

Compound Name9-fluoro-6-(4-fluorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
PubChem CID3060166
Molecular FormulaC18H15F2N3
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name9-fluoro-6-(4-fluorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
SMILESCc1nnc2n1-c1cc(F)ccc1C(c1ccc(F)cc1)CC2
InChIInChI=1S/C18H15F2N3/c1-11-21-22-18-9-8-15(12-2-4-13(19)5-3-12)16-7-6-14(20)10-17(16)23(11)18/h2-7,10,15H,8-9H2,1H3
InChIKeyRPSFTORJNMCMSR-UHFFFAOYSA-N
XLogP3.93
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-6-(4-fluorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The IUPAC name of 9-fluoro-6-(4-fluorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine (CID 3060166) is 9-fluoro-6-(4-fluorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine.
What is the SMILES notation for 9-fluoro-6-(4-fluorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The canonical SMILES for 9-fluoro-6-(4-fluorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine is Cc1nnc2n1-c1cc(F)ccc1C(c1ccc(F)cc1)CC2.
What is the InChIKey of 9-fluoro-6-(4-fluorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
The InChIKey is RPSFTORJNMCMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3/c1-11-21-22-18-9-8-15(12-2-4-13(19)5-3-12)16-7-6-14(20)10-17(16)23(11)18/h2-7,10,15H,8-9H2,1H3.
What are the key properties of 9-fluoro-6-(4-fluorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine?
9-fluoro-6-(4-fluorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine has a molecular weight of 311.34 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-6-(4-fluorophenyl)-1-methyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine is sourced from PubChem (CID 3060166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).