ethyl 6-bromoquinoline-4-carboxylate;ethyl 6-[3-(4-fluorophenyl)azetidin-1-yl]quinoline-4-carboxylate

C33H29BrFN3O4 — CID 175744987

IUPACethyl 6-bromoquinoline-4-carboxylate;ethyl 6-[3-(4-fluorophenyl)azetidin-1-yl]quinoline-4-carboxylate
SMILESCCOC(=O)c1ccnc2ccc(Br)cc12.CCOC(=O)c1ccnc2ccc(N3CC(c4ccc(F)cc4)C3)cc12
InChIInChI=1S/C21H19FN2O2.C12H10BrNO2/c1-2-26-21(25)18-9-10-23-20-8-7-17(11-19(18)20)24-12-15(13-24)14-3-5-16(22)6-4-14;1-2-16-12(15)9-5-6-14-11-4-3-8(13)7-10(9)11/h3-11,15H,2,12-13H2,1H3;3-7H,2H2,1H3
InChIKeyFOJYHDKTWGTRMD-UHFFFAOYSA-N
MW630.51 g/mol
LogP7.33
Rot. Bonds6

About ethyl 6-bromoquinoline-4-carboxylate;ethyl 6-[3-(4-fluorophenyl)azetidin-1-yl]quinoline-4-carboxylate

ethyl 6-bromoquinoline-4-carboxylate;ethyl 6-[3-(4-fluorophenyl)azetidin-1-yl]quinoline-4-carboxylate (PubChem CID 175744987) has the molecular formula C33H29BrFN3O4 and a molecular weight of 630.51 g/mol. Its IUPAC name is ethyl 6-bromoquinoline-4-carboxylate;ethyl 6-[3-(4-fluorophenyl)azetidin-1-yl]quinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromoquinoline-4-carboxylate;ethyl 6-[3-(4-fluorophenyl)azetidin-1-yl]quinoline-4-carboxylate
PubChem CID175744987
Molecular FormulaC33H29BrFN3O4
Molecular Weight630.51 g/mol
Exact Mass629.13
IUPAC Nameethyl 6-bromoquinoline-4-carboxylate;ethyl 6-[3-(4-fluorophenyl)azetidin-1-yl]quinoline-4-carboxylate
SMILESCCOC(=O)c1ccnc2ccc(Br)cc12.CCOC(=O)c1ccnc2ccc(N3CC(c4ccc(F)cc4)C3)cc12
InChIInChI=1S/C21H19FN2O2.C12H10BrNO2/c1-2-26-21(25)18-9-10-23-20-8-7-17(11-19(18)20)24-12-15(13-24)14-3-5-16(22)6-4-14;1-2-16-12(15)9-5-6-14-11-4-3-8(13)7-10(9)11/h3-11,15H,2,12-13H2,1H3;3-7H,2H2,1H3
InChIKeyFOJYHDKTWGTRMD-UHFFFAOYSA-N
XLogP7.33
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.51
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 6-bromoquinoline-4-carboxylate;ethyl 6-[3-(4-fluorophenyl)azetidin-1-yl]quinoline-4-carboxylate with MolForge

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Related Compounds

ethyl 6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxylate
CID 164533160
methyl 6-(3-hydroxypyrrolidin-1-yl)quinoline-4-carboxylate
CID 167118448
ethyl 6-bromo-4-(diethylamino)quinoline-3-carboxylate
CID 46397800
ethyl 4-chloro-6-pyrrolidin-1-ylquinoline-3-carboxylate
CID 63180358
6-(3-azabicyclo[3.1.0]hexan-3-yl)quinoline-4-carboxylic acid
CID 164533157
ethyl 6-bromo-4-[(3-hydroxycyclobutyl)amino]quinoline-3-carboxylate
CID 118503001
methyl 6-(3,3-dimethylazetidin-1-yl)quinoline-4-carboxylate
CID 164532925
N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[3-(4-methylphenyl)azetidin-1-yl]quinoline-4-carboxamide
CID 164532698
ethyl 7-bromo-6-(3,5-dimethylmorpholin-4-yl)quinoline-4-carboxylate
CID 167118348
methyl 6-morpholin-4-ylquinoline-4-carboxylate
CID 102941785
6-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]quinoline-4-carboxamide
CID 118171051
ethyl 5-bromo-2-fluorobenzoate
CID 21113016

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromoquinoline-4-carboxylate;ethyl 6-[3-(4-fluorophenyl)azetidin-1-yl]quinoline-4-carboxylate?
The IUPAC name of ethyl 6-bromoquinoline-4-carboxylate;ethyl 6-[3-(4-fluorophenyl)azetidin-1-yl]quinoline-4-carboxylate (CID 175744987) is ethyl 6-bromoquinoline-4-carboxylate;ethyl 6-[3-(4-fluorophenyl)azetidin-1-yl]quinoline-4-carboxylate.
What is the SMILES notation for ethyl 6-bromoquinoline-4-carboxylate;ethyl 6-[3-(4-fluorophenyl)azetidin-1-yl]quinoline-4-carboxylate?
The canonical SMILES for ethyl 6-bromoquinoline-4-carboxylate;ethyl 6-[3-(4-fluorophenyl)azetidin-1-yl]quinoline-4-carboxylate is CCOC(=O)c1ccnc2ccc(Br)cc12.CCOC(=O)c1ccnc2ccc(N3CC(c4ccc(F)cc4)C3)cc12.
What is the InChIKey of ethyl 6-bromoquinoline-4-carboxylate;ethyl 6-[3-(4-fluorophenyl)azetidin-1-yl]quinoline-4-carboxylate?
The InChIKey is FOJYHDKTWGTRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O2.C12H10BrNO2/c1-2-26-21(25)18-9-10-23-20-8-7-17(11-19(18)20)24-12-15(13-24)14-3-5-16(22)6-4-14;1-2-16-12(15)9-5-6-14-11-4-3-8(13)7-10(9)11/h3-11,15H,2,12-13H2,1H3;3-7H,2H2,1H3.
What are the key properties of ethyl 6-bromoquinoline-4-carboxylate;ethyl 6-[3-(4-fluorophenyl)azetidin-1-yl]quinoline-4-carboxylate?
ethyl 6-bromoquinoline-4-carboxylate;ethyl 6-[3-(4-fluorophenyl)azetidin-1-yl]quinoline-4-carboxylate has a molecular weight of 630.51 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromoquinoline-4-carboxylate;ethyl 6-[3-(4-fluorophenyl)azetidin-1-yl]quinoline-4-carboxylate is sourced from PubChem (CID 175744987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).