2-(3,5-diethyl-1,2-oxazol-4-yl)-1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone

C18H21N3O4 — CID 84587168

IUPAC2-(3,5-diethyl-1,2-oxazol-4-yl)-1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCCc1noc(CC)c1CC(=O)N1CCCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H21N3O4/c1-3-15-14(17(4-2)25-19-15)11-18(22)20-9-5-6-12-7-8-13(21(23)24)10-16(12)20/h7-8,10H,3-6,9,11H2,1-2H3
InChIKeyKTEAWCCPSOSQEV-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.23
Rot. Bonds5

About 2-(3,5-diethyl-1,2-oxazol-4-yl)-1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone

2-(3,5-diethyl-1,2-oxazol-4-yl)-1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 84587168) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-(3,5-diethyl-1,2-oxazol-4-yl)-1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-diethyl-1,2-oxazol-4-yl)-1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID84587168
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-(3,5-diethyl-1,2-oxazol-4-yl)-1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCCc1noc(CC)c1CC(=O)N1CCCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H21N3O4/c1-3-15-14(17(4-2)25-19-15)11-18(22)20-9-5-6-12-7-8-13(21(23)24)10-16(12)20/h7-8,10H,3-6,9,11H2,1-2H3
InChIKeyKTEAWCCPSOSQEV-UHFFFAOYSA-N
XLogP3.23
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 4005404
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 37161899
ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143533155
ethyl 3-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxopropanoate
CID 10902846
1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
CID 32728455
(7-nitro-3,4-dihydro-2H-quinolin-1-yl)-phenylmethanone
CID 110291906
1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one
CID 2848232
1-(2-chlorophenyl)-4-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)butane-1,4-dione
CID 110630485
2-(methylamino)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119699453
(2-methylphenyl)-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110291907
2-(2-fluorophenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 17439636
1-[4-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]phenyl]pyrrolidin-2-one
CID 37161321

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diethyl-1,2-oxazol-4-yl)-1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-(3,5-diethyl-1,2-oxazol-4-yl)-1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 84587168) is 2-(3,5-diethyl-1,2-oxazol-4-yl)-1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-(3,5-diethyl-1,2-oxazol-4-yl)-1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-(3,5-diethyl-1,2-oxazol-4-yl)-1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone is CCc1noc(CC)c1CC(=O)N1CCCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-(3,5-diethyl-1,2-oxazol-4-yl)-1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is KTEAWCCPSOSQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-3-15-14(17(4-2)25-19-15)11-18(22)20-9-5-6-12-7-8-13(21(23)24)10-16(12)20/h7-8,10H,3-6,9,11H2,1-2H3.
What are the key properties of 2-(3,5-diethyl-1,2-oxazol-4-yl)-1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-(3,5-diethyl-1,2-oxazol-4-yl)-1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 343.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diethyl-1,2-oxazol-4-yl)-1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 84587168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).