5-[[4-[2-(difluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole

C20H24F2N6O2 — CID 133337592

IUPAC5-[[4-[2-(difluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole
SMILESCOC(C)c1noc(CN2CCCN(c3nc(C(F)F)nc4ccccc34)CC2)n1
InChIInChI=1S/C20H24F2N6O2/c1-13(29-2)18-24-16(30-26-18)12-27-8-5-9-28(11-10-27)20-14-6-3-4-7-15(14)23-19(25-20)17(21)22/h3-4,6-7,13,17H,5,8-12H2,1-2H3
InChIKeyRXYDXMKNMKNMJC-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.37
Rot. Bonds6

About 5-[[4-[2-(difluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole

5-[[4-[2-(difluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole (PubChem CID 133337592) has the molecular formula C20H24F2N6O2 and a molecular weight of 418.45 g/mol. Its IUPAC name is 5-[[4-[2-(difluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-[2-(difluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole
PubChem CID133337592
Molecular FormulaC20H24F2N6O2
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC Name5-[[4-[2-(difluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole
SMILESCOC(C)c1noc(CN2CCCN(c3nc(C(F)F)nc4ccccc34)CC2)n1
InChIInChI=1S/C20H24F2N6O2/c1-13(29-2)18-24-16(30-26-18)12-27-8-5-9-28(11-10-27)20-14-6-3-4-7-15(14)23-19(25-20)17(21)22/h3-4,6-7,13,17H,5,8-12H2,1-2H3
InChIKeyRXYDXMKNMKNMJC-UHFFFAOYSA-N
XLogP3.37
TPSA80.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(difluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-[2-(difluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole (CID 133337592) is 5-[[4-[2-(difluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-[2-(difluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-[2-(difluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole is COC(C)c1noc(CN2CCCN(c3nc(C(F)F)nc4ccccc34)CC2)n1.
What is the InChIKey of 5-[[4-[2-(difluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole?
The InChIKey is RXYDXMKNMKNMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N6O2/c1-13(29-2)18-24-16(30-26-18)12-27-8-5-9-28(11-10-27)20-14-6-3-4-7-15(14)23-19(25-20)17(21)22/h3-4,6-7,13,17H,5,8-12H2,1-2H3.
What are the key properties of 5-[[4-[2-(difluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole?
5-[[4-[2-(difluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole has a molecular weight of 418.45 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(difluoromethyl)quinazolin-4-yl]-1,4-diazepan-1-yl]methyl]-3-(1-methoxyethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 133337592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).