tert-butyl N-[(7-bromo-1-cyclopropyl-3,6-difluoro-8-methyl-2-oxoquinolin-4-yl)methyl]carbamate

C19H21BrF2N2O3 — CID 155935423

IUPACtert-butyl N-[(7-bromo-1-cyclopropyl-3,6-difluoro-8-methyl-2-oxoquinolin-4-yl)methyl]carbamate
SMILESCc1c(Br)c(F)cc2c(CNC(=O)OC(C)(C)C)c(F)c(=O)n(C3CC3)c12
InChIInChI=1S/C19H21BrF2N2O3/c1-9-14(20)13(21)7-11-12(8-23-18(26)27-19(2,3)4)15(22)17(25)24(16(9)11)10-5-6-10/h7,10H,5-6,8H2,1-4H3,(H,23,26)
InChIKeyQVHLKMZUJFDTLO-UHFFFAOYSA-N
MW443.29 g/mol
LogP4.71
Rot. Bonds3

About tert-butyl N-[(7-bromo-1-cyclopropyl-3,6-difluoro-8-methyl-2-oxoquinolin-4-yl)methyl]carbamate

tert-butyl N-[(7-bromo-1-cyclopropyl-3,6-difluoro-8-methyl-2-oxoquinolin-4-yl)methyl]carbamate (PubChem CID 155935423) has the molecular formula C19H21BrF2N2O3 and a molecular weight of 443.29 g/mol. Its IUPAC name is tert-butyl N-[(7-bromo-1-cyclopropyl-3,6-difluoro-8-methyl-2-oxoquinolin-4-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(7-bromo-1-cyclopropyl-3,6-difluoro-8-methyl-2-oxoquinolin-4-yl)methyl]carbamate
PubChem CID155935423
Molecular FormulaC19H21BrF2N2O3
Molecular Weight443.29 g/mol
Exact Mass442.07
IUPAC Nametert-butyl N-[(7-bromo-1-cyclopropyl-3,6-difluoro-8-methyl-2-oxoquinolin-4-yl)methyl]carbamate
SMILESCc1c(Br)c(F)cc2c(CNC(=O)OC(C)(C)C)c(F)c(=O)n(C3CC3)c12
InChIInChI=1S/C19H21BrF2N2O3/c1-9-14(20)13(21)7-11-12(8-23-18(26)27-19(2,3)4)15(22)17(25)24(16(9)11)10-5-6-10/h7,10H,5-6,8H2,1-4H3,(H,23,26)
InChIKeyQVHLKMZUJFDTLO-UHFFFAOYSA-N
XLogP4.71
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(7-bromo-1-cyclopropyl-3,6-difluoro-8-methyl-2-oxoquinolin-4-yl)methyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7-bromo-1-cyclopropyl-3,6-difluoro-8-methyl-2-oxoquinolin-4-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(7-bromo-1-cyclopropyl-3,6-difluoro-8-methyl-2-oxoquinolin-4-yl)methyl]carbamate (CID 155935423) is tert-butyl N-[(7-bromo-1-cyclopropyl-3,6-difluoro-8-methyl-2-oxoquinolin-4-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(7-bromo-1-cyclopropyl-3,6-difluoro-8-methyl-2-oxoquinolin-4-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(7-bromo-1-cyclopropyl-3,6-difluoro-8-methyl-2-oxoquinolin-4-yl)methyl]carbamate is Cc1c(Br)c(F)cc2c(CNC(=O)OC(C)(C)C)c(F)c(=O)n(C3CC3)c12.
What is the InChIKey of tert-butyl N-[(7-bromo-1-cyclopropyl-3,6-difluoro-8-methyl-2-oxoquinolin-4-yl)methyl]carbamate?
The InChIKey is QVHLKMZUJFDTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrF2N2O3/c1-9-14(20)13(21)7-11-12(8-23-18(26)27-19(2,3)4)15(22)17(25)24(16(9)11)10-5-6-10/h7,10H,5-6,8H2,1-4H3,(H,23,26).
What are the key properties of tert-butyl N-[(7-bromo-1-cyclopropyl-3,6-difluoro-8-methyl-2-oxoquinolin-4-yl)methyl]carbamate?
tert-butyl N-[(7-bromo-1-cyclopropyl-3,6-difluoro-8-methyl-2-oxoquinolin-4-yl)methyl]carbamate has a molecular weight of 443.29 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7-bromo-1-cyclopropyl-3,6-difluoro-8-methyl-2-oxoquinolin-4-yl)methyl]carbamate is sourced from PubChem (CID 155935423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).