4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-1-[(6-methoxy-3-pyridinyl)methyl]azepane

C21H23F2N5O — CID 138385275

IUPAC4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-1-[(6-methoxy-3-pyridinyl)methyl]azepane
SMILESCOc1ccc(CN2CCCC(c3nc(-c4ccc(F)c(F)c4)n[nH]3)CC2)cn1
InChIInChI=1S/C21H23F2N5O/c1-29-19-7-4-14(12-24-19)13-28-9-2-3-15(8-10-28)20-25-21(27-26-20)16-5-6-17(22)18(23)11-16/h4-7,11-12,15H,2-3,8-10,13H2,1H3,(H,25,26,27)
InChIKeyVRWXOHZWWJUJDD-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.92
Rot. Bonds5

About 4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-1-[(6-methoxy-3-pyridinyl)methyl]azepane

4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-1-[(6-methoxy-3-pyridinyl)methyl]azepane (PubChem CID 138385275) has the molecular formula C21H23F2N5O and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-1-[(6-methoxy-3-pyridinyl)methyl]azepane.

Molecular Properties

Compound Name4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-1-[(6-methoxy-3-pyridinyl)methyl]azepane
PubChem CID138385275
Molecular FormulaC21H23F2N5O
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-1-[(6-methoxy-3-pyridinyl)methyl]azepane
SMILESCOc1ccc(CN2CCCC(c3nc(-c4ccc(F)c(F)c4)n[nH]3)CC2)cn1
InChIInChI=1S/C21H23F2N5O/c1-29-19-7-4-14(12-24-19)13-28-9-2-3-15(8-10-28)20-25-21(27-26-20)16-5-6-17(22)18(23)11-16/h4-7,11-12,15H,2-3,8-10,13H2,1H3,(H,25,26,27)
InChIKeyVRWXOHZWWJUJDD-UHFFFAOYSA-N
XLogP3.92
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-1-[(6-methoxy-3-pyridinyl)methyl]azepane?
The IUPAC name of 4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-1-[(6-methoxy-3-pyridinyl)methyl]azepane (CID 138385275) is 4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-1-[(6-methoxy-3-pyridinyl)methyl]azepane.
What is the SMILES notation for 4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-1-[(6-methoxy-3-pyridinyl)methyl]azepane?
The canonical SMILES for 4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-1-[(6-methoxy-3-pyridinyl)methyl]azepane is COc1ccc(CN2CCCC(c3nc(-c4ccc(F)c(F)c4)n[nH]3)CC2)cn1.
What is the InChIKey of 4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-1-[(6-methoxy-3-pyridinyl)methyl]azepane?
The InChIKey is VRWXOHZWWJUJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O/c1-29-19-7-4-14(12-24-19)13-28-9-2-3-15(8-10-28)20-25-21(27-26-20)16-5-6-17(22)18(23)11-16/h4-7,11-12,15H,2-3,8-10,13H2,1H3,(H,25,26,27).
What are the key properties of 4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-1-[(6-methoxy-3-pyridinyl)methyl]azepane?
4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-1-[(6-methoxy-3-pyridinyl)methyl]azepane has a molecular weight of 399.45 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-1-[(6-methoxy-3-pyridinyl)methyl]azepane is sourced from PubChem (CID 138385275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).