ethyl 7-[(2R)-2-(bromomethyl)pyrrolidin-1-yl]-6-fluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoquinoline-3-carboxylate

C31H30BrFN2O5 — CID 156848261

IUPACethyl 7-[(2R)-2-(bromomethyl)pyrrolidin-1-yl]-6-fluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(OCc3ccc(OC)cc3)cc2)c2cc(N3CCC[C@@H]3CBr)c(F)cc2c1=O
InChIInChI=1S/C31H30BrFN2O5/c1-3-39-31(37)26-18-35(21-8-12-24(13-9-21)40-19-20-6-10-23(38-2)11-7-20)28-16-29(27(33)15-25(28)30(26)36)34-14-4-5-22(34)17-32/h6-13,15-16,18,22H,3-5,14,17,19H2,1-2H3/t22-/m1/s1
InChIKeyBJFNFUBXDPBGPL-JOCHJYFZSA-N
MW609.49 g/mol
LogP6.26
Rot. Bonds9

About ethyl 7-[(2R)-2-(bromomethyl)pyrrolidin-1-yl]-6-fluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoquinoline-3-carboxylate

ethyl 7-[(2R)-2-(bromomethyl)pyrrolidin-1-yl]-6-fluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoquinoline-3-carboxylate (PubChem CID 156848261) has the molecular formula C31H30BrFN2O5 and a molecular weight of 609.49 g/mol. Its IUPAC name is ethyl 7-[(2R)-2-(bromomethyl)pyrrolidin-1-yl]-6-fluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(2R)-2-(bromomethyl)pyrrolidin-1-yl]-6-fluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoquinoline-3-carboxylate
PubChem CID156848261
Molecular FormulaC31H30BrFN2O5
Molecular Weight609.49 g/mol
Exact Mass608.13
IUPAC Nameethyl 7-[(2R)-2-(bromomethyl)pyrrolidin-1-yl]-6-fluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(OCc3ccc(OC)cc3)cc2)c2cc(N3CCC[C@@H]3CBr)c(F)cc2c1=O
InChIInChI=1S/C31H30BrFN2O5/c1-3-39-31(37)26-18-35(21-8-12-24(13-9-21)40-19-20-6-10-23(38-2)11-7-20)28-16-29(27(33)15-25(28)30(26)36)34-14-4-5-22(34)17-32/h6-13,15-16,18,22H,3-5,14,17,19H2,1-2H3/t22-/m1/s1
InChIKeyBJFNFUBXDPBGPL-JOCHJYFZSA-N
XLogP6.26
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.49
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
6-fluoro-1-(4-methoxyphenyl)-7-(2-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 70388110
benzyl 6-fluoro-1-[4-(methoxymethoxy)phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 154061627
6-fluoro-1-(4-hydroxyphenyl)-7-[(2R)-2-[(5-methyl-6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 156847942
ethyl 7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 11385492
6-fluoro-1-(4-methoxyphenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
CID 10715814
ethane;ethyl 7-fluoro-4-oxo-6-phosphanyl-1-(4-phosphanyloxyphenyl)quinoline-3-carboxylate
CID 142119745
ethyl 7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-6-fluoro-1-(4-methoxyphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 11247666
ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-7-[(2S)-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylate
CID 125130373
ethyl 7-acetyl-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylate
CID 70395461
7-[(2R)-2-[[(3-chloro-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-6-fluoro-1-(4-hydroxyphenyl)-4-oxoquinoline-3-carboxylic acid
CID 167527168
ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
CID 11844091

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(2R)-2-(bromomethyl)pyrrolidin-1-yl]-6-fluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-[(2R)-2-(bromomethyl)pyrrolidin-1-yl]-6-fluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoquinoline-3-carboxylate (CID 156848261) is ethyl 7-[(2R)-2-(bromomethyl)pyrrolidin-1-yl]-6-fluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-[(2R)-2-(bromomethyl)pyrrolidin-1-yl]-6-fluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-[(2R)-2-(bromomethyl)pyrrolidin-1-yl]-6-fluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(-c2ccc(OCc3ccc(OC)cc3)cc2)c2cc(N3CCC[C@@H]3CBr)c(F)cc2c1=O.
What is the InChIKey of ethyl 7-[(2R)-2-(bromomethyl)pyrrolidin-1-yl]-6-fluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is BJFNFUBXDPBGPL-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H30BrFN2O5/c1-3-39-31(37)26-18-35(21-8-12-24(13-9-21)40-19-20-6-10-23(38-2)11-7-20)28-16-29(27(33)15-25(28)30(26)36)34-14-4-5-22(34)17-32/h6-13,15-16,18,22H,3-5,14,17,19H2,1-2H3/t22-/m1/s1.
What are the key properties of ethyl 7-[(2R)-2-(bromomethyl)pyrrolidin-1-yl]-6-fluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoquinoline-3-carboxylate?
ethyl 7-[(2R)-2-(bromomethyl)pyrrolidin-1-yl]-6-fluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 609.49 g/mol, XLogP of 6.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(2R)-2-(bromomethyl)pyrrolidin-1-yl]-6-fluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 156848261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).