ethyl 6-fluoro-7-[2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate

C28H32FN3O5 — CID 156848037

IUPACethyl 6-fluoro-7-[2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CCOCC2)c2cc(N3CCCC3COc3ncccc3C)c(F)cc2c1=O
InChIInChI=1S/C28H32FN3O5/c1-3-36-28(34)22-16-32(19-8-12-35-13-9-19)24-15-25(23(29)14-21(24)26(22)33)31-11-5-7-20(31)17-37-27-18(2)6-4-10-30-27/h4,6,10,14-16,19-20H,3,5,7-9,11-13,17H2,1-2H3
InChIKeyYWJRACWEQNJEIL-UHFFFAOYSA-N
MW509.58 g/mol
LogP4.42
Rot. Bonds7

About ethyl 6-fluoro-7-[2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate

ethyl 6-fluoro-7-[2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate (PubChem CID 156848037) has the molecular formula C28H32FN3O5 and a molecular weight of 509.58 g/mol. Its IUPAC name is ethyl 6-fluoro-7-[2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-7-[2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate
PubChem CID156848037
Molecular FormulaC28H32FN3O5
Molecular Weight509.58 g/mol
Exact Mass509.23
IUPAC Nameethyl 6-fluoro-7-[2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CCOCC2)c2cc(N3CCCC3COc3ncccc3C)c(F)cc2c1=O
InChIInChI=1S/C28H32FN3O5/c1-3-36-28(34)22-16-32(19-8-12-35-13-9-19)24-15-25(23(29)14-21(24)26(22)33)31-11-5-7-20(31)17-37-27-18(2)6-4-10-30-27/h4,6,10,14-16,19-20H,3,5,7-9,11-13,17H2,1-2H3
InChIKeyYWJRACWEQNJEIL-UHFFFAOYSA-N
XLogP4.42
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 6-fluoro-7-[2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-fluoro-1-(3-methoxycyclobutyl)-7-[2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 175419106
6-fluoro-7-[(2R)-2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-4-oxo-1-pyrazin-2-ylquinoline-3-carboxylic acid
CID 156848048
ethyl 3-[2,5-difluoro-4-[(2R)-2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]phenyl]-3-oxopropanoate
CID 156848185
1-cyclobutyl-6-fluoro-4-oxo-7-[(2R)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 156848618
6-fluoro-1-(3-hydroxycyclobutyl)-4-oxo-7-[(2R)-2-(pyridin-2-yloxymethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid
CID 156848512
ethyl 6-amino-1-cyclopropyl-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylate
CID 10337378
ethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 118588725
ethyl 1-cyclopropyl-6-fluoro-7-(3-hydroxyprop-1-en-2-yl)-4-oxoquinoline-3-carboxylate
CID 11724246
ethyl 1-cyclopropyl-6-fluoro-7-[(E)-3-hydroxyprop-1-enyl]-4-oxoquinoline-3-carboxylate
CID 10065267
ethyl 7-[(2R)-2-(bromomethyl)pyrrolidin-1-yl]-6-fluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoquinoline-3-carboxylate
CID 156848261
ethyl 1-cyclopropyl-7-[[4-[(2,6-dimethylphenoxy)methyl]cyclohexanecarbonyl]amino]-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 71530288
ethyl 1-(4-aminocyclohexyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 70240562

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-7-[2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-7-[2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate (CID 156848037) is ethyl 6-fluoro-7-[2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-7-[2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-7-[2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CCOCC2)c2cc(N3CCCC3COc3ncccc3C)c(F)cc2c1=O.
What is the InChIKey of ethyl 6-fluoro-7-[2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate?
The InChIKey is YWJRACWEQNJEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O5/c1-3-36-28(34)22-16-32(19-8-12-35-13-9-19)24-15-25(23(29)14-21(24)26(22)33)31-11-5-7-20(31)17-37-27-18(2)6-4-10-30-27/h4,6,10,14-16,19-20H,3,5,7-9,11-13,17H2,1-2H3.
What are the key properties of ethyl 6-fluoro-7-[2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate?
ethyl 6-fluoro-7-[2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate has a molecular weight of 509.58 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-7-[2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 156848037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).