tert-butyl N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]carbamate

C19H24F2N4O3 — CID 24753290

IUPACtert-butyl N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1c(F)c(N)c2c(=O)ccn(C3CC3)c2c1F
InChIInChI=1S/C19H24F2N4O3/c1-19(2,3)28-18(27)24-8-7-23-16-13(20)15(22)12-11(26)6-9-25(10-4-5-10)17(12)14(16)21/h6,9-10,23H,4-5,7-8,22H2,1-3H3,(H,24,27)
InChIKeyLJJBICCHIYUFOE-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.13
Rot. Bonds5

About tert-butyl N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]carbamate

tert-butyl N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]carbamate (PubChem CID 24753290) has the molecular formula C19H24F2N4O3 and a molecular weight of 394.42 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]carbamate
PubChem CID24753290
Molecular FormulaC19H24F2N4O3
Molecular Weight394.42 g/mol
Exact Mass394.18
IUPAC Nametert-butyl N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1c(F)c(N)c2c(=O)ccn(C3CC3)c2c1F
InChIInChI=1S/C19H24F2N4O3/c1-19(2,3)28-18(27)24-8-7-23-16-13(20)15(22)12-11(26)6-9-25(10-4-5-10)17(12)14(16)21/h6,9-10,23H,4-5,7-8,22H2,1-3H3,(H,24,27)
InChIKeyLJJBICCHIYUFOE-UHFFFAOYSA-N
XLogP3.13
TPSA98.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]carbamate (CID 24753290) is tert-butyl N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1c(F)c(N)c2c(=O)ccn(C3CC3)c2c1F.
What is the InChIKey of tert-butyl N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]carbamate?
The InChIKey is LJJBICCHIYUFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N4O3/c1-19(2,3)28-18(27)24-8-7-23-16-13(20)15(22)12-11(26)6-9-25(10-4-5-10)17(12)14(16)21/h6,9-10,23H,4-5,7-8,22H2,1-3H3,(H,24,27).
What are the key properties of tert-butyl N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]carbamate?
tert-butyl N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]carbamate has a molecular weight of 394.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-amino-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)amino]ethyl]carbamate is sourced from PubChem (CID 24753290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).