7-[[(2R)-2-amino-4-methoxy-2-(methoxymethyl)butyl]-ethylamino]-1-butan-2-yl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid

C24H36FN3O5 — CID 143016368

IUPAC7-[[(2R)-2-amino-4-methoxy-2-(methoxymethyl)butyl]-ethylamino]-1-butan-2-yl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCCC(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N(CC)C[C@](N)(CCOC)COC)c(C)c21
InChIInChI=1S/C24H36FN3O5/c1-7-15(3)28-12-18(23(30)31)22(29)17-11-19(25)21(16(4)20(17)28)27(8-2)13-24(26,14-33-6)9-10-32-5/h11-12,15H,7-10,13-14,26H2,1-6H3,(H,30,31)/t15?,24-/m1/s1
InChIKeyDVWRHTLAQQAJJO-VXQRJTRRSA-N
MW465.57 g/mol
LogP3.32
Rot. Bonds12

About 7-[[(2R)-2-amino-4-methoxy-2-(methoxymethyl)butyl]-ethylamino]-1-butan-2-yl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid

7-[[(2R)-2-amino-4-methoxy-2-(methoxymethyl)butyl]-ethylamino]-1-butan-2-yl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 143016368) has the molecular formula C24H36FN3O5 and a molecular weight of 465.57 g/mol. Its IUPAC name is 7-[[(2R)-2-amino-4-methoxy-2-(methoxymethyl)butyl]-ethylamino]-1-butan-2-yl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[[(2R)-2-amino-4-methoxy-2-(methoxymethyl)butyl]-ethylamino]-1-butan-2-yl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
PubChem CID143016368
Molecular FormulaC24H36FN3O5
Molecular Weight465.57 g/mol
Exact Mass465.26
IUPAC Name7-[[(2R)-2-amino-4-methoxy-2-(methoxymethyl)butyl]-ethylamino]-1-butan-2-yl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
SMILESCCC(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N(CC)C[C@](N)(CCOC)COC)c(C)c21
InChIInChI=1S/C24H36FN3O5/c1-7-15(3)28-12-18(23(30)31)22(29)17-11-19(25)21(16(4)20(17)28)27(8-2)13-24(26,14-33-6)9-10-32-5/h11-12,15H,7-10,13-14,26H2,1-6H3,(H,30,31)/t15?,24-/m1/s1
InChIKeyDVWRHTLAQQAJJO-VXQRJTRRSA-N
XLogP3.32
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-[[(2R)-2-amino-4-methoxy-2-(methoxymethyl)butyl]-ethylamino]-1-butan-2-yl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid;ethane
CID 143016367
1-butan-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 82252176
1-cyclopropyl-6-fluoro-7-[[(2S)-4-methoxy-2-(methoxymethyl)butyl]-propylamino]-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 143016153
1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 143297468
6,7,8-trifluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 22840174
7-bromo-6,8-difluoro-1-[(2S)-1-hydroxypropan-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 70384209
6-fluoro-1-(1-fluoropropan-2-yl)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 59028042
ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate
CID 53416057
6-fluoro-8-hydroxy-1-(1-hydroxypropan-2-yl)-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 170454882
18-[2-aminopropyl(ethyl)amino]-19-fluoro-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxylic acid
CID 142953692
7-[3-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 70394805
6-fluoro-1-[(1R)-1-methoxypropyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 124926871

Frequently Asked Questions

What is the IUPAC name of 7-[[(2R)-2-amino-4-methoxy-2-(methoxymethyl)butyl]-ethylamino]-1-butan-2-yl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-[[(2R)-2-amino-4-methoxy-2-(methoxymethyl)butyl]-ethylamino]-1-butan-2-yl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid (CID 143016368) is 7-[[(2R)-2-amino-4-methoxy-2-(methoxymethyl)butyl]-ethylamino]-1-butan-2-yl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-[[(2R)-2-amino-4-methoxy-2-(methoxymethyl)butyl]-ethylamino]-1-butan-2-yl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-[[(2R)-2-amino-4-methoxy-2-(methoxymethyl)butyl]-ethylamino]-1-butan-2-yl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid is CCC(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N(CC)C[C@](N)(CCOC)COC)c(C)c21.
What is the InChIKey of 7-[[(2R)-2-amino-4-methoxy-2-(methoxymethyl)butyl]-ethylamino]-1-butan-2-yl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid?
The InChIKey is DVWRHTLAQQAJJO-VXQRJTRRSA-N. The full InChI is InChI=1S/C24H36FN3O5/c1-7-15(3)28-12-18(23(30)31)22(29)17-11-19(25)21(16(4)20(17)28)27(8-2)13-24(26,14-33-6)9-10-32-5/h11-12,15H,7-10,13-14,26H2,1-6H3,(H,30,31)/t15?,24-/m1/s1.
What are the key properties of 7-[[(2R)-2-amino-4-methoxy-2-(methoxymethyl)butyl]-ethylamino]-1-butan-2-yl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid?
7-[[(2R)-2-amino-4-methoxy-2-(methoxymethyl)butyl]-ethylamino]-1-butan-2-yl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 465.57 g/mol, XLogP of 3.32, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2R)-2-amino-4-methoxy-2-(methoxymethyl)butyl]-ethylamino]-1-butan-2-yl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 143016368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).