9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

C23H23FN6O2 — CID 46864320

IUPAC9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCOc1cc(Nc2nc3n(n2)CCCCC3c2ccc(F)cc2)ccc1-c1nc(C)no1
InChIInChI=1S/C23H23FN6O2/c1-14-25-22(32-29-14)19-11-10-17(13-20(19)31-2)26-23-27-21-18(5-3-4-12-30(21)28-23)15-6-8-16(24)9-7-15/h6-11,13,18H,3-5,12H2,1-2H3,(H,26,28)
InChIKeyATMGMCKLGOHVRT-UHFFFAOYSA-N
MW434.48 g/mol
LogP4.84
Rot. Bonds5

About 9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 46864320) has the molecular formula C23H23FN6O2 and a molecular weight of 434.48 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

Compound Name9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
PubChem CID46864320
Molecular FormulaC23H23FN6O2
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCOc1cc(Nc2nc3n(n2)CCCCC3c2ccc(F)cc2)ccc1-c1nc(C)no1
InChIInChI=1S/C23H23FN6O2/c1-14-25-22(32-29-14)19-11-10-17(13-20(19)31-2)26-23-27-21-18(5-3-4-12-30(21)28-23)15-6-8-16(24)9-7-15/h6-11,13,18H,3-5,12H2,1-2H3,(H,26,28)
InChIKeyATMGMCKLGOHVRT-UHFFFAOYSA-N
XLogP4.84
TPSA90.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine 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 9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The IUPAC name of 9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 46864320) is 9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.
What is the SMILES notation for 9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The canonical SMILES for 9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is COc1cc(Nc2nc3n(n2)CCCCC3c2ccc(F)cc2)ccc1-c1nc(C)no1.
What is the InChIKey of 9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The InChIKey is ATMGMCKLGOHVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O2/c1-14-25-22(32-29-14)19-11-10-17(13-20(19)31-2)26-23-27-21-18(5-3-4-12-30(21)28-23)15-6-8-16(24)9-7-15/h6-11,13,18H,3-5,12H2,1-2H3,(H,26,28).
What are the key properties of 9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine has a molecular weight of 434.48 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-N-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is sourced from PubChem (CID 46864320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).