ethyl 4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazine-1-carboxylate

C17H17ClFN3O3 — CID 110299144

IUPACethyl 4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc3ccc(F)cc3nc2Cl)CC1
InChIInChI=1S/C17H17ClFN3O3/c1-2-25-17(24)22-7-5-21(6-8-22)16(23)13-9-11-3-4-12(19)10-14(11)20-15(13)18/h3-4,9-10H,2,5-8H2,1H3
InChIKeyVJEMOOZCBJOFOL-UHFFFAOYSA-N
MW365.79 g/mol
LogP2.94
Rot. Bonds2

About ethyl 4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazine-1-carboxylate

ethyl 4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazine-1-carboxylate (PubChem CID 110299144) has the molecular formula C17H17ClFN3O3 and a molecular weight of 365.79 g/mol. Its IUPAC name is ethyl 4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazine-1-carboxylate
PubChem CID110299144
Molecular FormulaC17H17ClFN3O3
Molecular Weight365.79 g/mol
Exact Mass365.09
IUPAC Nameethyl 4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc3ccc(F)cc3nc2Cl)CC1
InChIInChI=1S/C17H17ClFN3O3/c1-2-25-17(24)22-7-5-21(6-8-22)16(23)13-9-11-3-4-12(19)10-14(11)20-15(13)18/h3-4,9-10H,2,5-8H2,1H3
InChIKeyVJEMOOZCBJOFOL-UHFFFAOYSA-N
XLogP2.94
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.79
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazine-1-carboxylate
CID 46808248
1-[4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazin-1-yl]ethanone
CID 110299106
(2-chloro-7-fluoroquinolin-3-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110311477
(2-chloro-7-fluoroquinolin-3-yl)-[4-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 110308220
(7-fluoro-2-methylquinolin-3-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 78838342
ethyl 4-(2-fluoro-3-methylbenzoyl)piperazine-1-carboxylate
CID 80710422
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379
2-[4-(7-fluoro-2-methylquinoline-3-carbonyl)piperazin-1-yl]-1-morpholin-4-ylethanone
CID 78828494
ethyl 3-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-6,7-dimethylquinoxaline-2-carboxylate
CID 46093066
2-chloro-7-fluoro-N-(2-methyl-2-pyrrolidin-1-ylpropyl)quinoline-3-carboxamide
CID 110303168
ethyl 4-(2-bromo-5-fluoropyridine-4-carbonyl)piperazine-1-carboxylate
CID 75447599
2-chloro-N-(3,5-dimethylphenyl)-7-fluoroquinoline-3-carboxamide
CID 110299173

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazine-1-carboxylate (CID 110299144) is ethyl 4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc3ccc(F)cc3nc2Cl)CC1.
What is the InChIKey of ethyl 4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is VJEMOOZCBJOFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O3/c1-2-25-17(24)22-7-5-21(6-8-22)16(23)13-9-11-3-4-12(19)10-14(11)20-15(13)18/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of ethyl 4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazine-1-carboxylate?
ethyl 4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 365.79 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-7-fluoroquinoline-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 110299144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).