ethyl 4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazine-1-carboxylate

C18H20FN3O3 — CID 46808248

IUPACethyl 4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc3ccc(F)cc3nc2C)CC1
InChIInChI=1S/C18H20FN3O3/c1-3-25-18(24)22-8-6-21(7-9-22)17(23)15-10-13-4-5-14(19)11-16(13)20-12(15)2/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyCKHQIESGWYDICR-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.60
Rot. Bonds2

About ethyl 4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazine-1-carboxylate

ethyl 4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazine-1-carboxylate (PubChem CID 46808248) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is ethyl 4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazine-1-carboxylate
PubChem CID46808248
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Nameethyl 4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc3ccc(F)cc3nc2C)CC1
InChIInChI=1S/C18H20FN3O3/c1-3-25-18(24)22-8-6-21(7-9-22)17(23)15-10-13-4-5-14(19)11-16(13)20-12(15)2/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyCKHQIESGWYDICR-UHFFFAOYSA-N
XLogP2.60
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazine-1-carboxylate
CID 110299144
(7-fluoro-2-methylquinolin-3-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 78838342
2-[4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-1-morpholin-4-ylethanone
CID 78828494
1-[4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazin-1-yl]ethanone
CID 110299106
[4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-(5-nitrothiophen-2-yl)methanone
CID 46456266
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(7-fluoro-2-methylquinolin-3-yl)methanone;dihydrochloride
CID 120741762
N-[[(3R)-1-(7-fluoro-2-methylquinoline-3-carbonyl)piperidin-3-yl]methyl]methanesulfonamide
CID 51942305
[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-(7-methoxy-2-methylquinolin-3-yl)methanone
CID 55724482
(2,4-dimethylpiperazin-1-yl)-(7-fluoro-2-methylquinolin-3-yl)methanone
CID 71877137
6-amino-2-(7-fluoro-2-methylquinoline-3-carbonyl)-8,8-dimethyl-2-azaspiro[3.5]non-5-en-7-one
CID 162441983
ethyl 4-(2-fluoro-3-methylbenzoyl)piperazine-1-carboxylate
CID 80710422
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazine-1-carboxylate (CID 46808248) is ethyl 4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc3ccc(F)cc3nc2C)CC1.
What is the InChIKey of ethyl 4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is CKHQIESGWYDICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-3-25-18(24)22-8-6-21(7-9-22)17(23)15-10-13-4-5-14(19)11-16(13)20-12(15)2/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of ethyl 4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazine-1-carboxylate?
ethyl 4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 345.37 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 46808248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).