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

C42H55ClF2N4O8 — CID 158243328

IUPAC7-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
SMILESCC(C)Cn1cc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21.CC(C)Cn1cc(C(=O)O)c(=O)c2cc(F)c(N(C)CC3CCOCC3)cc21.CNCC1CCOCC1
InChIInChI=1S/C21H27FN2O4.C14H13ClFNO3.C7H15NO/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;1-7(2)5-17-6-9(14(19)20)13(18)8-3-11(16)10(15)4-12(8)17;1-8-6-7-2-4-9-5-3-7/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,26,27);3-4,6-7H,5H2,1-2H3,(H,19,20);7-8H,2-6H2,1H3
InChIKeyGFUYQZURGPBBMX-UHFFFAOYSA-N
MW817.37 g/mol
LogP7.14
Rot. Bonds11

About 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

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 (PubChem CID 158243328) has the molecular formula C42H55ClF2N4O8 and a molecular weight of 817.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID158243328
Molecular FormulaC42H55ClF2N4O8
Molecular Weight817.37 g/mol
Exact Mass816.37
IUPAC Name7-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
SMILESCC(C)Cn1cc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21.CC(C)Cn1cc(C(=O)O)c(=O)c2cc(F)c(N(C)CC3CCOCC3)cc21.CNCC1CCOCC1
InChIInChI=1S/C21H27FN2O4.C14H13ClFNO3.C7H15NO/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;1-7(2)5-17-6-9(14(19)20)13(18)8-3-11(16)10(15)4-12(8)17;1-8-6-7-2-4-9-5-3-7/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,26,27);3-4,6-7H,5H2,1-2H3,(H,19,20);7-8H,2-6H2,1H3
InChIKeyGFUYQZURGPBBMX-UHFFFAOYSA-N
XLogP7.14
TPSA152.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.37
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Cn1cc(C(=O)O)c(=O)c2cc(F)c(Cl)cc21.CC(C)Cn1cc(C(=O)O)c(=O)c2cc(F)c(N(C)CC3CCOCC3)cc21.CNCC1CCOCC1.
What is the InChIKey of 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?
The InChIKey is GFUYQZURGPBBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O4.C14H13ClFNO3.C7H15NO/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;1-7(2)5-17-6-9(14(19)20)13(18)8-3-11(16)10(15)4-12(8)17;1-8-6-7-2-4-9-5-3-7/h8-9,12-14H,4-7,10-11H2,1-3H3,(H,26,27);3-4,6-7H,5H2,1-2H3,(H,19,20);7-8H,2-6H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 817.37 g/mol, XLogP of 7.14, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158243328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).