dimethyl 1-benzyl-5-methyl-4,5-dihydroazepine-2,3-dicarboxylate

C18H21NO4 — CID 11461200

IUPACdimethyl 1-benzyl-5-methyl-4,5-dihydroazepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(Cc2ccccc2)C=CC(C)C1
InChIInChI=1S/C18H21NO4/c1-13-9-10-19(12-14-7-5-4-6-8-14)16(18(21)23-3)15(11-13)17(20)22-2/h4-10,13H,11-12H2,1-3H3
InChIKeyAJOMNAFOHJKXTG-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.64
Rot. Bonds4

About dimethyl 1-benzyl-5-methyl-4,5-dihydroazepine-2,3-dicarboxylate

dimethyl 1-benzyl-5-methyl-4,5-dihydroazepine-2,3-dicarboxylate (PubChem CID 11461200) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is dimethyl 1-benzyl-5-methyl-4,5-dihydroazepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-benzyl-5-methyl-4,5-dihydroazepine-2,3-dicarboxylate
PubChem CID11461200
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namedimethyl 1-benzyl-5-methyl-4,5-dihydroazepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(Cc2ccccc2)C=CC(C)C1
InChIInChI=1S/C18H21NO4/c1-13-9-10-19(12-14-7-5-4-6-8-14)16(18(21)23-3)15(11-13)17(20)22-2/h4-10,13H,11-12H2,1-3H3
InChIKeyAJOMNAFOHJKXTG-UHFFFAOYSA-N
XLogP2.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 44825764
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CID 44549822
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Methyl 2-[benzyl(methyl)amino]-3-methylpentanoate
CID 146455513
Methyl 1-benzyl-2,6-dimethyl-4-oxopyridine-3-carboxylate
CID 10588178
dimethyl (Z)-2-(benzylamino)but-2-enedioate
CID 10610617
Methyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate
CID 13115063
Methyl 1-benzyl-5-(3-methoxy-3-oxopropyl)-2,3-dihydropyrrole-4-carboxylate
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ethyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate
CID 14386650
methyl (Z)-2-[benzoyl(2-methylprop-2-enyl)amino]-3-(dimethylamino)prop-2-enoate
CID 25212588

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-benzyl-5-methyl-4,5-dihydroazepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-benzyl-5-methyl-4,5-dihydroazepine-2,3-dicarboxylate (CID 11461200) is dimethyl 1-benzyl-5-methyl-4,5-dihydroazepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-benzyl-5-methyl-4,5-dihydroazepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-benzyl-5-methyl-4,5-dihydroazepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(Cc2ccccc2)C=CC(C)C1.
What is the InChIKey of dimethyl 1-benzyl-5-methyl-4,5-dihydroazepine-2,3-dicarboxylate?
The InChIKey is AJOMNAFOHJKXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-13-9-10-19(12-14-7-5-4-6-8-14)16(18(21)23-3)15(11-13)17(20)22-2/h4-10,13H,11-12H2,1-3H3.
What are the key properties of dimethyl 1-benzyl-5-methyl-4,5-dihydroazepine-2,3-dicarboxylate?
dimethyl 1-benzyl-5-methyl-4,5-dihydroazepine-2,3-dicarboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-benzyl-5-methyl-4,5-dihydroazepine-2,3-dicarboxylate is sourced from PubChem (CID 11461200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).