tert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate

C19H22ClF2N3O2 — CID 59631055

IUPACtert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate
SMILESCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cc(F)cc(F)c2c1Cl
InChIInChI=1S/C19H22ClF2N3O2/c1-11-16(20)15-13(22)9-12(21)10-14(15)23-17(11)24-5-7-25(8-6-24)18(26)27-19(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyLXCLIGZPJLFHAC-UHFFFAOYSA-N
MW397.85 g/mol
LogP4.53
Rot. Bonds1

About tert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate

tert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate (PubChem CID 59631055) has the molecular formula C19H22ClF2N3O2 and a molecular weight of 397.85 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate
PubChem CID59631055
Molecular FormulaC19H22ClF2N3O2
Molecular Weight397.85 g/mol
Exact Mass397.14
IUPAC Nametert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate
SMILESCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cc(F)cc(F)c2c1Cl
InChIInChI=1S/C19H22ClF2N3O2/c1-11-16(20)15-13(22)9-12(21)10-14(15)23-17(11)24-5-7-25(8-6-24)18(26)27-19(2,3)4/h9-10H,5-8H2,1-4H3
InChIKeyLXCLIGZPJLFHAC-UHFFFAOYSA-N
XLogP4.53
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.85
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate (CID 59631055) is tert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate is Cc1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cc(F)cc(F)c2c1Cl.
What is the InChIKey of tert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate?
The InChIKey is LXCLIGZPJLFHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF2N3O2/c1-11-16(20)15-13(22)9-12(21)10-14(15)23-17(11)24-5-7-25(8-6-24)18(26)27-19(2,3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate?
tert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate has a molecular weight of 397.85 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chloro-5,7-difluoro-3-methylquinolin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 59631055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).