5-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-methyl-1,2,4-oxadiazole

C20H22FN5O — CID 53182047

IUPAC5-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(-c2cccnc2N2CCCN(Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C20H22FN5O/c1-15-23-20(27-24-15)18-4-2-9-22-19(18)26-11-3-10-25(12-13-26)14-16-5-7-17(21)8-6-16/h2,4-9H,3,10-14H2,1H3
InChIKeyGMACUGCOOFELHV-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.29
Rot. Bonds4

About 5-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-methyl-1,2,4-oxadiazole

5-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-methyl-1,2,4-oxadiazole (PubChem CID 53182047) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is 5-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-methyl-1,2,4-oxadiazole
PubChem CID53182047
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name5-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(-c2cccnc2N2CCCN(Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C20H22FN5O/c1-15-23-20(27-24-15)18-4-2-9-22-19(18)26-11-3-10-25(12-13-26)14-16-5-7-17(21)8-6-16/h2,4-9H,3,10-14H2,1H3
InChIKeyGMACUGCOOFELHV-UHFFFAOYSA-N
XLogP3.29
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-methyl-1,2,4-oxadiazole (CID 53182047) is 5-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-methyl-1,2,4-oxadiazole is Cc1noc(-c2cccnc2N2CCCN(Cc3ccc(F)cc3)CC2)n1.
What is the InChIKey of 5-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is GMACUGCOOFELHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O/c1-15-23-20(27-24-15)18-4-2-9-22-19(18)26-11-3-10-25(12-13-26)14-16-5-7-17(21)8-6-16/h2,4-9H,3,10-14H2,1H3.
What are the key properties of 5-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-methyl-1,2,4-oxadiazole?
5-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 367.43 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 53182047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).