[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone

C24H22FN7O2 — CID 59471882

IUPAC[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCCNCC3)c(F)c2)nc1-c1nnc(-c2ccccc2)o1
InChIInChI=1S/C24H22FN7O2/c25-18-13-16(7-8-17(18)24(33)32-11-4-9-27-10-12-32)19-14-28-21(26)20(29-19)23-31-30-22(34-23)15-5-2-1-3-6-15/h1-3,5-8,13-14,27H,4,9-12H2,(H2,26,28)
InChIKeyNVFWNXLQCFZUSO-UHFFFAOYSA-N
MW459.49 g/mol
LogP3.02
Rot. Bonds4

About [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone

[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone (PubChem CID 59471882) has the molecular formula C24H22FN7O2 and a molecular weight of 459.49 g/mol. Its IUPAC name is [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone
PubChem CID59471882
Molecular FormulaC24H22FN7O2
Molecular Weight459.49 g/mol
Exact Mass459.18
IUPAC Name[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone
SMILESNc1ncc(-c2ccc(C(=O)N3CCCNCC3)c(F)c2)nc1-c1nnc(-c2ccccc2)o1
InChIInChI=1S/C24H22FN7O2/c25-18-13-16(7-8-17(18)24(33)32-11-4-9-27-10-12-32)19-14-28-21(26)20(29-19)23-31-30-22(34-23)15-5-2-1-3-6-15/h1-3,5-8,13-14,27H,4,9-12H2,(H2,26,28)
InChIKeyNVFWNXLQCFZUSO-UHFFFAOYSA-N
XLogP3.02
TPSA123.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone?
The IUPAC name of [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone (CID 59471882) is [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone is Nc1ncc(-c2ccc(C(=O)N3CCCNCC3)c(F)c2)nc1-c1nnc(-c2ccccc2)o1.
What is the InChIKey of [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone?
The InChIKey is NVFWNXLQCFZUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O2/c25-18-13-16(7-8-17(18)24(33)32-11-4-9-27-10-12-32)19-14-28-21(26)20(29-19)23-31-30-22(34-23)15-5-2-1-3-6-15/h1-3,5-8,13-14,27H,4,9-12H2,(H2,26,28).
What are the key properties of [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone?
[4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 459.49 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-amino-6-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-fluorophenyl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 59471882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).