3-[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole

C20H25ClN4O2 — CID 167983506

IUPAC3-[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole
SMILESCN1CCCN(c2ccc(-c3noc(C4CC5CCC4O5)n3)cc2Cl)CC1
InChIInChI=1S/C20H25ClN4O2/c1-24-7-2-8-25(10-9-24)17-5-3-13(11-16(17)21)19-22-20(27-23-19)15-12-14-4-6-18(15)26-14/h3,5,11,14-15,18H,2,4,6-10,12H2,1H3
InChIKeyBDDOCNVGNCRVKG-UHFFFAOYSA-N
MW388.90 g/mol
LogP3.57
Rot. Bonds3

About 3-[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole

3-[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole (PubChem CID 167983506) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is 3-[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole
PubChem CID167983506
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Name3-[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole
SMILESCN1CCCN(c2ccc(-c3noc(C4CC5CCC4O5)n3)cc2Cl)CC1
InChIInChI=1S/C20H25ClN4O2/c1-24-7-2-8-25(10-9-24)17-5-3-13(11-16(17)21)19-22-20(27-23-19)15-12-14-4-6-18(15)26-14/h3,5,11,14-15,18H,2,4,6-10,12H2,1H3
InChIKeyBDDOCNVGNCRVKG-UHFFFAOYSA-N
XLogP3.57
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[3-(piperidin-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 129377806
5-cyclopropyl-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-oxadiazole
CID 155952563
1-[4-[5-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-phenylurea
CID 166290555
5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-(6-phenoxy-3-pyridinyl)-1,2,4-oxadiazole
CID 98359796
5-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[3-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole
CID 98787255
5-[(1S,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]-1,2,4-oxadiazole
CID 98359794
3-(4-chlorophenyl)-5-[(3R)-1-methylpiperidin-3-yl]-1,2,4-oxadiazole
CID 95276072
5-(2-chlorothiophen-3-yl)-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,2,4-oxadiazole
CID 166243754
4-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-1,2-oxazol-5-amine
CID 117472714
3-chloro-4-(4-methyl-1,4-diazepan-1-yl)benzaldehyde
CID 81146146
3-(3-chloro-4-fluorophenyl)-5-cyclobutyl-1,2,4-oxadiazole
CID 165487010
3-(1-methylpiperazin-2-yl)-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120957013

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole (CID 167983506) is 3-[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole is CN1CCCN(c2ccc(-c3noc(C4CC5CCC4O5)n3)cc2Cl)CC1.
What is the InChIKey of 3-[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole?
The InChIKey is BDDOCNVGNCRVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-24-7-2-8-25(10-9-24)17-5-3-13(11-16(17)21)19-22-20(27-23-19)15-12-14-4-6-18(15)26-14/h3,5,11,14-15,18H,2,4,6-10,12H2,1H3.
What are the key properties of 3-[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole?
3-[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole has a molecular weight of 388.90 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-5-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 167983506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).