methyl 7-(4-ethoxy-3-fluorophenyl)-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate

C21H22FNO5S — CID 22328915

IUPACmethyl 7-(4-ethoxy-3-fluorophenyl)-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate
SMILESCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)OC)CCN3S(C)(=O)=O)cc1F
InChIInChI=1S/C21H22FNO5S/c1-4-28-20-8-6-15(13-18(20)22)14-5-7-19-17(11-14)12-16(21(24)27-2)9-10-23(19)29(3,25)26/h5-8,11-13H,4,9-10H2,1-3H3
InChIKeyPOEUKLKIVSLQAT-UHFFFAOYSA-N
MW419.47 g/mol
LogP3.62
Rot. Bonds5

About methyl 7-(4-ethoxy-3-fluorophenyl)-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate

methyl 7-(4-ethoxy-3-fluorophenyl)-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate (PubChem CID 22328915) has the molecular formula C21H22FNO5S and a molecular weight of 419.47 g/mol. Its IUPAC name is methyl 7-(4-ethoxy-3-fluorophenyl)-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-(4-ethoxy-3-fluorophenyl)-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate
PubChem CID22328915
Molecular FormulaC21H22FNO5S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC Namemethyl 7-(4-ethoxy-3-fluorophenyl)-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate
SMILESCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)OC)CCN3S(C)(=O)=O)cc1F
InChIInChI=1S/C21H22FNO5S/c1-4-28-20-8-6-15(13-18(20)22)14-5-7-19-17(11-14)12-16(21(24)27-2)9-10-23(19)29(3,25)26/h5-8,11-13H,4,9-10H2,1-3H3
InChIKeyPOEUKLKIVSLQAT-UHFFFAOYSA-N
XLogP3.62
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 7-(4-ethoxy-3-fluorophenyl)-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate 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

methyl 7-[4-(2-butoxyethoxy)phenyl]-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate
CID 22938394
1-methylsulfonyl-7-[4-(2-propan-2-yloxyethoxy)phenyl]-2,3-dihydro-1-benzazepine-4-carboxylic acid
CID 22329233
methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
CID 68650610
methyl 5-[4-(2-butoxyethoxy)phenyl]-1-azatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,8-tetraene-9-carboxylate
CID 74016541
methyl (6Z)-9-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
CID 68649754
2-ethoxy-5-(3-fluoro-4-propoxyphenyl)benzoic acid
CID 69110371
4-(4-ethoxy-3-fluorophenyl)-1-(1-methylsulfonylazetidin-3-yl)triazole
CID 166339212
(4-ethoxy-3-fluorophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809897
4-ethoxy-3-fluoro-N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]benzenesulfonamide
CID 90582429
methyl N-(4-ethoxy-3-fluorophenyl)carbamate
CID 110777389
2-ethoxy-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
CID 7657890
1-[3-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]azetidin-1-yl]-2-methoxyethanone
CID 166339209

Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-ethoxy-3-fluorophenyl)-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate?
The IUPAC name of methyl 7-(4-ethoxy-3-fluorophenyl)-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate (CID 22328915) is methyl 7-(4-ethoxy-3-fluorophenyl)-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate.
What is the SMILES notation for methyl 7-(4-ethoxy-3-fluorophenyl)-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate?
The canonical SMILES for methyl 7-(4-ethoxy-3-fluorophenyl)-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate is CCOc1ccc(-c2ccc3c(c2)C=C(C(=O)OC)CCN3S(C)(=O)=O)cc1F.
What is the InChIKey of methyl 7-(4-ethoxy-3-fluorophenyl)-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate?
The InChIKey is POEUKLKIVSLQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO5S/c1-4-28-20-8-6-15(13-18(20)22)14-5-7-19-17(11-14)12-16(21(24)27-2)9-10-23(19)29(3,25)26/h5-8,11-13H,4,9-10H2,1-3H3.
What are the key properties of methyl 7-(4-ethoxy-3-fluorophenyl)-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate?
methyl 7-(4-ethoxy-3-fluorophenyl)-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate has a molecular weight of 419.47 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-ethoxy-3-fluorophenyl)-1-methylsulfonyl-2,3-dihydro-1-benzazepine-4-carboxylate is sourced from PubChem (CID 22328915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).