ethyl 5-fluoro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate

C29H36FN2O5+ — CID 170269760

IUPACethyl 5-fluoro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(F)cc(C)c1NC(=O)C1([N+]2(CC(=O)OCc3ccccc3)CCCCCC2)CC1
InChIInChI=1S/C29H35FN2O5/c1-3-36-27(34)24-18-23(30)17-21(2)26(24)31-28(35)29(13-14-29)32(15-9-4-5-10-16-32)19-25(33)37-20-22-11-7-6-8-12-22/h6-8,11-12,17-18H,3-5,9-10,13-16,19-20H2,1-2H3/p+1
InChIKeySSYHOGQZGRYRGR-UHFFFAOYSA-O
MW511.61 g/mol
LogP4.92
Rot. Bonds9

About ethyl 5-fluoro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate

ethyl 5-fluoro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate (PubChem CID 170269760) has the molecular formula C29H36FN2O5+ and a molecular weight of 511.61 g/mol. Its IUPAC name is ethyl 5-fluoro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 5-fluoro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
PubChem CID170269760
Molecular FormulaC29H36FN2O5+
Molecular Weight511.61 g/mol
Exact Mass511.26
IUPAC Nameethyl 5-fluoro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1cc(F)cc(C)c1NC(=O)C1([N+]2(CC(=O)OCc3ccccc3)CCCCCC2)CC1
InChIInChI=1S/C29H35FN2O5/c1-3-36-27(34)24-18-23(30)17-21(2)26(24)31-28(35)29(13-14-29)32(15-9-4-5-10-16-32)19-25(33)37-20-22-11-7-6-8-12-22/h6-8,11-12,17-18H,3-5,9-10,13-16,19-20H2,1-2H3/p+1
InChIKeySSYHOGQZGRYRGR-UHFFFAOYSA-O
XLogP4.92
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze ethyl 5-fluoro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate 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

ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269795
ethyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
CID 170269752
methyl 3,5-dimethyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate
CID 170269548
ethyl 2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclopropanecarbonyl]amino]-5-fluoro-3-methylbenzoate
CID 159875413
methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
CID 170269571
methyl 5-chloro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]cyclobutanecarbonyl]amino]benzoate
CID 170269528
ethyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)piperidin-1-ium-1-yl]pentanoylamino]benzoate
CID 170269729
[1-[(2-ethoxycarbonyl-4-fluoro-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269875
diethyl-[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269678
methyl 5-fluoro-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)pyrrolidin-1-ium-1-yl]propanoylamino]benzoate
CID 170269603
[1-(2-ethoxycarbonyl-4-fluoro-6-methylanilino)-1-oxobutan-2-yl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269834
ethyl 5-chloro-2-[[1-(1-ethylpyrrolidin-1-ium-1-yl)cyclobutanecarbonyl]amino]-3-methylbenzoate
CID 158469422

Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of ethyl 5-fluoro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate (CID 170269760) is ethyl 5-fluoro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for ethyl 5-fluoro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for ethyl 5-fluoro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate is CCOC(=O)c1cc(F)cc(C)c1NC(=O)C1([N+]2(CC(=O)OCc3ccccc3)CCCCCC2)CC1.
What is the InChIKey of ethyl 5-fluoro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate?
The InChIKey is SSYHOGQZGRYRGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H35FN2O5/c1-3-36-27(34)24-18-23(30)17-21(2)26(24)31-28(35)29(13-14-29)32(15-9-4-5-10-16-32)19-25(33)37-20-22-11-7-6-8-12-22/h6-8,11-12,17-18H,3-5,9-10,13-16,19-20H2,1-2H3/p+1.
What are the key properties of ethyl 5-fluoro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate?
ethyl 5-fluoro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate has a molecular weight of 511.61 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-3-methyl-2-[[1-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 170269760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).