dimethyl 1-(5-bromo-2-morpholin-4-ylphenyl)azepine-2,3-dicarboxylate

C20H21BrN2O5 — CID 168649994

IUPACdimethyl 1-(5-bromo-2-morpholin-4-ylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Br)ccc2N2CCOCC2)C=CC=C1
InChIInChI=1S/C20H21BrN2O5/c1-26-19(24)15-5-3-4-8-23(18(15)20(25)27-2)17-13-14(21)6-7-16(17)22-9-11-28-12-10-22/h3-8,13H,9-12H2,1-2H3
InChIKeyOGRIWFSDJWGWSZ-UHFFFAOYSA-N
MW449.30 g/mol
LogP2.78
Rot. Bonds4

About dimethyl 1-(5-bromo-2-morpholin-4-ylphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(5-bromo-2-morpholin-4-ylphenyl)azepine-2,3-dicarboxylate (PubChem CID 168649994) has the molecular formula C20H21BrN2O5 and a molecular weight of 449.30 g/mol. Its IUPAC name is dimethyl 1-(5-bromo-2-morpholin-4-ylphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(5-bromo-2-morpholin-4-ylphenyl)azepine-2,3-dicarboxylate
PubChem CID168649994
Molecular FormulaC20H21BrN2O5
Molecular Weight449.30 g/mol
Exact Mass448.06
IUPAC Namedimethyl 1-(5-bromo-2-morpholin-4-ylphenyl)azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Br)ccc2N2CCOCC2)C=CC=C1
InChIInChI=1S/C20H21BrN2O5/c1-26-19(24)15-5-3-4-8-23(18(15)20(25)27-2)17-13-14(21)6-7-16(17)22-9-11-28-12-10-22/h3-8,13H,9-12H2,1-2H3
InChIKeyOGRIWFSDJWGWSZ-UHFFFAOYSA-N
XLogP2.78
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-(4-bromo-2-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168650157
dimethyl 1-[2-morpholin-4-yl-5-(1,3-oxazol-5-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648443
3-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 168646329
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-(2-bromo-4-tert-butylphenyl)azepine-2,3-dicarboxylate
CID 168646130
dimethyl 1-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168647687
dimethyl 1-(5-bromo-3-methoxycarbonyl-2-methylphenyl)azepine-2,3-dicarboxylate
CID 168646039
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid
CID 168650683
dimethyl 1-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate
CID 168648148
dimethyl 1-(2-methyl-4-pyrrolidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168647555
dimethyl 1-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)azepine-2,3-dicarboxylate
CID 168646738

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(5-bromo-2-morpholin-4-ylphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(5-bromo-2-morpholin-4-ylphenyl)azepine-2,3-dicarboxylate (CID 168649994) is dimethyl 1-(5-bromo-2-morpholin-4-ylphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(5-bromo-2-morpholin-4-ylphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(5-bromo-2-morpholin-4-ylphenyl)azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(Br)ccc2N2CCOCC2)C=CC=C1.
What is the InChIKey of dimethyl 1-(5-bromo-2-morpholin-4-ylphenyl)azepine-2,3-dicarboxylate?
The InChIKey is OGRIWFSDJWGWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O5/c1-26-19(24)15-5-3-4-8-23(18(15)20(25)27-2)17-13-14(21)6-7-16(17)22-9-11-28-12-10-22/h3-8,13H,9-12H2,1-2H3.
What are the key properties of dimethyl 1-(5-bromo-2-morpholin-4-ylphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(5-bromo-2-morpholin-4-ylphenyl)azepine-2,3-dicarboxylate has a molecular weight of 449.30 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(5-bromo-2-morpholin-4-ylphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).