7-(3-amino-3-methylazetidin-1-yl)-1-tert-butyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C18H22FN3O3 — CID 10472868

IUPAC7-(3-amino-3-methylazetidin-1-yl)-1-tert-butyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC1(N)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C1
InChIInChI=1S/C18H22FN3O3/c1-17(2,3)22-7-11(16(24)25)15(23)10-5-12(19)14(6-13(10)22)21-8-18(4,20)9-21/h5-7H,8-9,20H2,1-4H3,(H,24,25)
InChIKeyIOARNEHBYKOHQO-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.13
Rot. Bonds2

About 7-(3-amino-3-methylazetidin-1-yl)-1-tert-butyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-(3-amino-3-methylazetidin-1-yl)-1-tert-butyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 10472868) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 7-(3-amino-3-methylazetidin-1-yl)-1-tert-butyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(3-amino-3-methylazetidin-1-yl)-1-tert-butyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID10472868
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name7-(3-amino-3-methylazetidin-1-yl)-1-tert-butyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILESCC1(N)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C1
InChIInChI=1S/C18H22FN3O3/c1-17(2,3)22-7-11(16(24)25)15(23)10-5-12(19)14(6-13(10)22)21-8-18(4,20)9-21/h5-7H,8-9,20H2,1-4H3,(H,24,25)
InChIKeyIOARNEHBYKOHQO-UHFFFAOYSA-N
XLogP2.13
TPSA88.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-(3-amino-3-methylazetidin-1-yl)-1-tert-butyl-6-fluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylic acid
CID 10430164
ethyl 1-tert-butyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
CID 166604376
1-cyclopropyl-6-fluoro-7-(3-hydroxy-3-methylazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 10336845
1-tert-butyl-6-fluoro-4-oxo-7-phenylquinoline-3-carboxylic acid
CID 71588144
1-tert-butyl-6-fluoro-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 22160624
1-tert-butyl-7-(4-chlorophenyl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 71588148
1-(5-amino-2,4-difluorophenyl)-7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 54323311
8-(3-amino-3-methylazetidin-1-yl)-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423649
1-tert-butyl-6-fluoro-7-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylic acid
CID 71588152
7-(3-amino-3-methylazetidin-1-yl)-6-fluoro-1-(2-fluoroethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 10472289
1-amino-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 13387904
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123

Frequently Asked Questions

What is the IUPAC name of 7-(3-amino-3-methylazetidin-1-yl)-1-tert-butyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-(3-amino-3-methylazetidin-1-yl)-1-tert-butyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 10472868) is 7-(3-amino-3-methylazetidin-1-yl)-1-tert-butyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-(3-amino-3-methylazetidin-1-yl)-1-tert-butyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-(3-amino-3-methylazetidin-1-yl)-1-tert-butyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CC1(N)CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)C)C1.
What is the InChIKey of 7-(3-amino-3-methylazetidin-1-yl)-1-tert-butyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is IOARNEHBYKOHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-17(2,3)22-7-11(16(24)25)15(23)10-5-12(19)14(6-13(10)22)21-8-18(4,20)9-21/h5-7H,8-9,20H2,1-4H3,(H,24,25).
What are the key properties of 7-(3-amino-3-methylazetidin-1-yl)-1-tert-butyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?
7-(3-amino-3-methylazetidin-1-yl)-1-tert-butyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 347.39 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-amino-3-methylazetidin-1-yl)-1-tert-butyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10472868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).