6-fluoro-7-[methyl(oxan-4-ylmethyl)amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid

C21H27FN2O4 — CID 121351892

IUPAC6-fluoro-7-[methyl(oxan-4-ylmethyl)amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
SMILESCC(C)Cn1cc(C(=O)O)c(=O)c2cc(F)c(N(C)CC3CCOCC3)cc21
InChIInChI=1S/C21H27FN2O4/c1-13(2)10-24-12-16(21(26)27)20(25)15-8-17(22)19(9-18(15)24)23(3)11-14-4-6-28-7-5-14/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,26,27)
InChIKeyRXDHOZMXSHLCFP-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.36
Rot. Bonds6

About 6-fluoro-7-[methyl(oxan-4-ylmethyl)amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid

6-fluoro-7-[methyl(oxan-4-ylmethyl)amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 121351892) has the molecular formula C21H27FN2O4 and a molecular weight of 390.46 g/mol. Its IUPAC name is 6-fluoro-7-[methyl(oxan-4-ylmethyl)amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-7-[methyl(oxan-4-ylmethyl)amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
PubChem CID121351892
Molecular FormulaC21H27FN2O4
Molecular Weight390.46 g/mol
Exact Mass390.20
IUPAC Name6-fluoro-7-[methyl(oxan-4-ylmethyl)amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
SMILESCC(C)Cn1cc(C(=O)O)c(=O)c2cc(F)c(N(C)CC3CCOCC3)cc21
InChIInChI=1S/C21H27FN2O4/c1-13(2)10-24-12-16(21(26)27)20(25)15-8-17(22)19(9-18(15)24)23(3)11-14-4-6-28-7-5-14/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,26,27)
InChIKeyRXDHOZMXSHLCFP-UHFFFAOYSA-N
XLogP3.36
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-fluoro-7-[methyl(oxan-4-ylmethyl)amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

7-chloro-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;6-fluoro-7-[methyl(oxan-4-ylmethyl)amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;N-methyl-1-(oxan-4-yl)methanamine
CID 158243328
7-[(4-chlorophenyl)methyl-methylamino]-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
CID 121357089
3-acetyl-6-fluoro-1-(2-methylpropyl)-7-[methyl(thiophen-2-ylmethyl)amino]quinolin-4-one
CID 158399747
7-chloro-6-fluoro-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;6-fluoro-7-[methyl-[(3-methylphenyl)methyl]amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid;N-methyl-1-(3-methylphenyl)methanamine
CID 159776938
2-amino-5-[cyclopentylmethyl(methyl)amino]-4-fluorobenzoic acid
CID 55250037
2-amino-4-fluoro-5-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 63706925
1-[(4-bromophenyl)methyl]-7-(diethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 94674233
3-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid
CID 107112201
6,7-difluoro-1-(2-methylcyclopropyl)-4-oxoquinoline-3-carboxylic acid
CID 139655183
6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771935
6,7-difluoro-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 10776368
1-ethyl-6-fluoro-7-(hydroxyamino)-4-oxoquinoline-3-carboxylic acid
CID 14148324

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[methyl(oxan-4-ylmethyl)amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-7-[methyl(oxan-4-ylmethyl)amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid (CID 121351892) is 6-fluoro-7-[methyl(oxan-4-ylmethyl)amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-7-[methyl(oxan-4-ylmethyl)amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-7-[methyl(oxan-4-ylmethyl)amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid is CC(C)Cn1cc(C(=O)O)c(=O)c2cc(F)c(N(C)CC3CCOCC3)cc21.
What is the InChIKey of 6-fluoro-7-[methyl(oxan-4-ylmethyl)amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is RXDHOZMXSHLCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O4/c1-13(2)10-24-12-16(21(26)27)20(25)15-8-17(22)19(9-18(15)24)23(3)11-14-4-6-28-7-5-14/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,26,27).
What are the key properties of 6-fluoro-7-[methyl(oxan-4-ylmethyl)amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid?
6-fluoro-7-[methyl(oxan-4-ylmethyl)amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 390.46 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-[methyl(oxan-4-ylmethyl)amino]-1-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 121351892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).