tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate

C18H23ClFN5O2 — CID 58475478

IUPACtert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3cc(Cl)cc(F)c3nc2CN)CC1
InChIInChI=1S/C18H23ClFN5O2/c1-18(2,3)27-17(26)25-6-4-24(5-7-25)16-14(10-21)22-15-12(20)8-11(19)9-13(15)23-16/h8-9H,4-7,10,21H2,1-3H3
InChIKeyVNUPMGWGPQDVEJ-UHFFFAOYSA-N
MW395.87 g/mol
LogP2.94
Rot. Bonds2

About tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate (PubChem CID 58475478) has the molecular formula C18H23ClFN5O2 and a molecular weight of 395.87 g/mol. Its IUPAC name is tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate
PubChem CID58475478
Molecular FormulaC18H23ClFN5O2
Molecular Weight395.87 g/mol
Exact Mass395.15
IUPAC Nametert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3cc(Cl)cc(F)c3nc2CN)CC1
InChIInChI=1S/C18H23ClFN5O2/c1-18(2,3)27-17(26)25-6-4-24(5-7-25)16-14(10-21)22-15-12(20)8-11(19)9-13(15)23-16/h8-9H,4-7,10,21H2,1-3H3
InChIKeyVNUPMGWGPQDVEJ-UHFFFAOYSA-N
XLogP2.94
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
tert-butyl 4-(6-chloroisoquinolin-1-yl)piperazine-1-carboxylate
CID 176901250
tert-butyl 4-(3-chloro-6,7-dimethylquinoxalin-2-yl)piperazine-1-carboxylate
CID 166485451
tert-butyl 4-[3-(aminomethyl)-4,6-dimethyl-2-pyridinyl]piperazine-1-carboxylate
CID 104933395
tert-butyl 4-(2,5-diamino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 50941487
CID 178002085
CID 178002085
tert-butyl 4-[7-chloro-2-(cyclopropylamino)quinolin-4-yl]piperazine-1-carboxylate
CID 21101946
tert-butyl 4-(4-chloro-5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 166859455
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-[7-chloro-2-(2-methoxyethylamino)quinolin-4-yl]piperazine-1-carboxylate
CID 21101944
tert-butyl 4-[6-(3-aminopropyl)-4-(4-fluorophenyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate
CID 146251848
tert-butyl 4-(6-bromo-3-chloroquinolin-2-yl)piperazine-1-carboxylate
CID 166485382

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate (CID 58475478) is tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc3cc(Cl)cc(F)c3nc2CN)CC1.
What is the InChIKey of tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate?
The InChIKey is VNUPMGWGPQDVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN5O2/c1-18(2,3)27-17(26)25-6-4-24(5-7-25)16-14(10-21)22-15-12(20)8-11(19)9-13(15)23-16/h8-9H,4-7,10,21H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate has a molecular weight of 395.87 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(aminomethyl)-7-chloro-5-fluoroquinoxalin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 58475478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).