dimethyl 1-(4-bromo-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate

C20H21BrN2O4 — CID 168650157

IUPACdimethyl 1-(4-bromo-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Br)cc2N2CCCC2)C=CC=C1
InChIInChI=1S/C20H21BrN2O4/c1-26-19(24)15-7-3-4-12-23(18(15)20(25)27-2)16-9-8-14(21)13-17(16)22-10-5-6-11-22/h3-4,7-9,12-13H,5-6,10-11H2,1-2H3
InChIKeyJGZHCJAATDGPGE-UHFFFAOYSA-N
MW433.30 g/mol
LogP3.54
Rot. Bonds4

About dimethyl 1-(4-bromo-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(4-bromo-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate (PubChem CID 168650157) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is dimethyl 1-(4-bromo-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-bromo-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
PubChem CID168650157
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Namedimethyl 1-(4-bromo-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Br)cc2N2CCCC2)C=CC=C1
InChIInChI=1S/C20H21BrN2O4/c1-26-19(24)15-7-3-4-12-23(18(15)20(25)27-2)16-9-8-14(21)13-17(16)22-10-5-6-11-22/h3-4,7-9,12-13H,5-6,10-11H2,1-2H3
InChIKeyJGZHCJAATDGPGE-UHFFFAOYSA-N
XLogP3.54
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-(5-bromo-2-morpholin-4-ylphenyl)azepine-2,3-dicarboxylate
CID 168649994
dimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168647555
3-[2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-bromophenyl]prop-2-enoic acid
CID 168646680
dimethyl 1-(2-bromophenyl)azepine-2,3-dicarboxylate
CID 168646179
dimethyl 1-(3-chloro-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168646982
dimethyl 1-(3-fluoro-2-piperidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168649420
dimethyl 1-(5-bromo-3-methoxycarbonyl-2-methylphenyl)azepine-2,3-dicarboxylate
CID 168646039
dimethyl 1-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate
CID 168648148
dimethyl 1-(4-bromo-2,3-dichlorophenyl)azepine-2,3-dicarboxylate
CID 168646146
dimethyl 1-(2,3,4-trichlorophenyl)azepine-2,3-dicarboxylate
CID 168646449
3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 168646329
dimethyl 1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648354

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-bromo-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(4-bromo-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate (CID 168650157) is dimethyl 1-(4-bromo-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-bromo-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-bromo-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(Br)cc2N2CCCC2)C=CC=C1.
What is the InChIKey of dimethyl 1-(4-bromo-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate?
The InChIKey is JGZHCJAATDGPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-26-19(24)15-7-3-4-12-23(18(15)20(25)27-2)16-9-8-14(21)13-17(16)22-10-5-6-11-22/h3-4,7-9,12-13H,5-6,10-11H2,1-2H3.
What are the key properties of dimethyl 1-(4-bromo-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(4-bromo-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate has a molecular weight of 433.30 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-bromo-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).