ethyl 3-amino-4-[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]-3-methylbutanoate

C22H22BrFN2O2 — CID 70327779

IUPACethyl 3-amino-4-[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]-3-methylbutanoate
SMILESCCOC(=O)CC(C)(N)Cc1cc(-c2ccc(Br)cc2)nc2ccc(F)cc12
InChIInChI=1S/C22H22BrFN2O2/c1-3-28-21(27)13-22(2,25)12-15-10-20(14-4-6-16(23)7-5-14)26-19-9-8-17(24)11-18(15)19/h4-11H,3,12-13,25H2,1-2H3
InChIKeyFGLKFIMFBCQVTL-UHFFFAOYSA-N
MW445.33 g/mol
LogP5.02
Rot. Bonds6

About ethyl 3-amino-4-[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]-3-methylbutanoate

ethyl 3-amino-4-[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]-3-methylbutanoate (PubChem CID 70327779) has the molecular formula C22H22BrFN2O2 and a molecular weight of 445.33 g/mol. Its IUPAC name is ethyl 3-amino-4-[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 3-amino-4-[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]-3-methylbutanoate
PubChem CID70327779
Molecular FormulaC22H22BrFN2O2
Molecular Weight445.33 g/mol
Exact Mass444.08
IUPAC Nameethyl 3-amino-4-[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]-3-methylbutanoate
SMILESCCOC(=O)CC(C)(N)Cc1cc(-c2ccc(Br)cc2)nc2ccc(F)cc12
InChIInChI=1S/C22H22BrFN2O2/c1-3-28-21(27)13-22(2,25)12-15-10-20(14-4-6-16(23)7-5-14)26-19-9-8-17(24)11-18(15)19/h4-11H,3,12-13,25H2,1-2H3
InChIKeyFGLKFIMFBCQVTL-UHFFFAOYSA-N
XLogP5.02
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.33
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-amino-4-[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Propyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 1884985
Ethyl 2-amino-2-[(6-bromoquinolin-2-yl)methyl]-3,3,3-trifluoropropanoate
CID 176429671
Methyl 2-(3-bromo-2,4-difluoroquinolin-6-yl)acetate
CID 68706118
Methyl 2-(4-bromophenyl)-6-fluoroquinoline-4-carboxylate
CID 69567652
Ethyl 4-[[2-(4-bromophenyl)-3-cyano-6-fluoroquinolin-4-yl]amino]butanoate
CID 69568821
Ethyl 3-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]propanoate
CID 70327302
Methyl 2-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]methylamino]acetate
CID 70327864
Ethyl 4-[[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]amino]butanoate
CID 70328150
Methyl 2-[4-(4-bromo-2-chloro-3-fluorophenyl)-2-methylquinolin-3-yl]acetate
CID 71015959
Tert-butyl 5-[2-(4-fluorophenyl)quinolin-3-yl]pentanoate
CID 89893336
Tert-butyl 5-[6-bromo-2-(4-fluorophenyl)quinolin-3-yl]pentanoate
CID 89893337
5-[6-Bromo-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
CID 89893338

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]-3-methylbutanoate?
The IUPAC name of ethyl 3-amino-4-[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]-3-methylbutanoate (CID 70327779) is ethyl 3-amino-4-[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]-3-methylbutanoate.
What is the SMILES notation for ethyl 3-amino-4-[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]-3-methylbutanoate?
The canonical SMILES for ethyl 3-amino-4-[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]-3-methylbutanoate is CCOC(=O)CC(C)(N)Cc1cc(-c2ccc(Br)cc2)nc2ccc(F)cc12.
What is the InChIKey of ethyl 3-amino-4-[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]-3-methylbutanoate?
The InChIKey is FGLKFIMFBCQVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN2O2/c1-3-28-21(27)13-22(2,25)12-15-10-20(14-4-6-16(23)7-5-14)26-19-9-8-17(24)11-18(15)19/h4-11H,3,12-13,25H2,1-2H3.
What are the key properties of ethyl 3-amino-4-[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]-3-methylbutanoate?
ethyl 3-amino-4-[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]-3-methylbutanoate has a molecular weight of 445.33 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-[2-(4-bromophenyl)-6-fluoroquinolin-4-yl]-3-methylbutanoate is sourced from PubChem (CID 70327779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).