1-(6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one

C22H22BrN3O2 — CID 86887082

IUPAC1-(6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
SMILESCc1cc(Br)cc2c1N(C(=O)CCCc1nnc(-c3ccccc3)o1)CCC2
InChIInChI=1S/C22H22BrN3O2/c1-15-13-18(23)14-17-9-6-12-26(21(15)17)20(27)11-5-10-19-24-25-22(28-19)16-7-3-2-4-8-16/h2-4,7-8,13-14H,5-6,9-12H2,1H3
InChIKeyHJTAHZZSUNFATD-UHFFFAOYSA-N
MW440.34 g/mol
LogP5.11
Rot. Bonds5

About 1-(6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one

1-(6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one (PubChem CID 86887082) has the molecular formula C22H22BrN3O2 and a molecular weight of 440.34 g/mol. Its IUPAC name is 1-(6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
PubChem CID86887082
Molecular FormulaC22H22BrN3O2
Molecular Weight440.34 g/mol
Exact Mass439.09
IUPAC Name1-(6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
SMILESCc1cc(Br)cc2c1N(C(=O)CCCc1nnc(-c3ccccc3)o1)CCC2
InChIInChI=1S/C22H22BrN3O2/c1-15-13-18(23)14-17-9-6-12-26(21(15)17)20(27)11-5-10-19-24-25-22(28-19)16-7-3-2-4-8-16/h2-4,7-8,13-14H,5-6,9-12H2,1H3
InChIKeyHJTAHZZSUNFATD-UHFFFAOYSA-N
XLogP5.11
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.34
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 23986643
2-[3-(6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 86933947
1-[4-(cyclopropylmethyl)piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 55891565
1-(6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-cyclopentylsulfonylpropan-1-one
CID 86887076
1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 94643532
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 71893125
1-(4-acetylpiperazin-1-yl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 51218726
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 134030103
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(5-methyl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 110333640
1-[(3R,4R)-3-methoxy-4-methylpiperidin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 99789407
N-butyl-N-methyl-1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoyl]piperidine-4-carboxamide
CID 55950279
1-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one
CID 55876605

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one?
The IUPAC name of 1-(6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one (CID 86887082) is 1-(6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one.
What is the SMILES notation for 1-(6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one?
The canonical SMILES for 1-(6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one is Cc1cc(Br)cc2c1N(C(=O)CCCc1nnc(-c3ccccc3)o1)CCC2.
What is the InChIKey of 1-(6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one?
The InChIKey is HJTAHZZSUNFATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O2/c1-15-13-18(23)14-17-9-6-12-26(21(15)17)20(27)11-5-10-19-24-25-22(28-19)16-7-3-2-4-8-16/h2-4,7-8,13-14H,5-6,9-12H2,1H3.
What are the key properties of 1-(6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one?
1-(6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one has a molecular weight of 440.34 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-8-methyl-3,4-dihydro-2H-quinolin-1-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one is sourced from PubChem (CID 86887082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).