tert-butyl 4-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]piperidine-1-carboxylate

C23H27ClFN3O4 — CID 155386724

IUPACtert-butyl 4-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2cn(C3CC3)c3cc(Cl)c(F)cc3c2=O)CC1
InChIInChI=1S/C23H27ClFN3O4/c1-23(2,3)32-22(31)27-8-6-13(7-9-27)26-21(30)16-12-28(14-4-5-14)19-11-17(24)18(25)10-15(19)20(16)29/h10-14H,4-9H2,1-3H3,(H,26,30)
InChIKeyFOFLPPZVQKAPCX-UHFFFAOYSA-N
MW463.94 g/mol
LogP4.26
Rot. Bonds3

About tert-butyl 4-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]piperidine-1-carboxylate

tert-butyl 4-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 155386724) has the molecular formula C23H27ClFN3O4 and a molecular weight of 463.94 g/mol. Its IUPAC name is tert-butyl 4-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]piperidine-1-carboxylate
PubChem CID155386724
Molecular FormulaC23H27ClFN3O4
Molecular Weight463.94 g/mol
Exact Mass463.17
IUPAC Nametert-butyl 4-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2cn(C3CC3)c3cc(Cl)c(F)cc3c2=O)CC1
InChIInChI=1S/C23H27ClFN3O4/c1-23(2,3)32-22(31)27-8-6-13(7-9-27)26-21(30)16-12-28(14-4-5-14)19-11-17(24)18(25)10-15(19)20(16)29/h10-14H,4-9H2,1-3H3,(H,26,30)
InChIKeyFOFLPPZVQKAPCX-UHFFFAOYSA-N
XLogP4.26
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]piperidine-1-carboxylate (CID 155386724) is tert-butyl 4-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2cn(C3CC3)c3cc(Cl)c(F)cc3c2=O)CC1.
What is the InChIKey of tert-butyl 4-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is FOFLPPZVQKAPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O4/c1-23(2,3)32-22(31)27-8-6-13(7-9-27)26-21(30)16-12-28(14-4-5-14)19-11-17(24)18(25)10-15(19)20(16)29/h10-14H,4-9H2,1-3H3,(H,26,30).
What are the key properties of tert-butyl 4-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 463.94 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 155386724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).