dimethyl 2-[(4R)-1-benzyl-3-methoxycarbonyl-4,5-dihydroazepin-4-yl]propanedioate

C20H23NO6 — CID 15891310

IUPACdimethyl 2-[(4R)-1-benzyl-3-methoxycarbonyl-4,5-dihydroazepin-4-yl]propanedioate
SMILESCOC(=O)C1=CN(Cc2ccccc2)C=CC[C@@H]1C(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H23NO6/c1-25-18(22)16-13-21(12-14-8-5-4-6-9-14)11-7-10-15(16)17(19(23)26-2)20(24)27-3/h4-9,11,13,15,17H,10,12H2,1-3H3/t15-/m0/s1
InChIKeyNVPBANGTPHFGPH-HNNXBMFYSA-N
MW373.41 g/mol
LogP2.04
Rot. Bonds6

About dimethyl 2-[(4R)-1-benzyl-3-methoxycarbonyl-4,5-dihydroazepin-4-yl]propanedioate

dimethyl 2-[(4R)-1-benzyl-3-methoxycarbonyl-4,5-dihydroazepin-4-yl]propanedioate (PubChem CID 15891310) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is dimethyl 2-[(4R)-1-benzyl-3-methoxycarbonyl-4,5-dihydroazepin-4-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(4R)-1-benzyl-3-methoxycarbonyl-4,5-dihydroazepin-4-yl]propanedioate
PubChem CID15891310
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Namedimethyl 2-[(4R)-1-benzyl-3-methoxycarbonyl-4,5-dihydroazepin-4-yl]propanedioate
SMILESCOC(=O)C1=CN(Cc2ccccc2)C=CC[C@@H]1C(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H23NO6/c1-25-18(22)16-13-21(12-14-8-5-4-6-9-14)11-7-10-15(16)17(19(23)26-2)20(24)27-3/h4-9,11,13,15,17H,10,12H2,1-3H3/t15-/m0/s1
InChIKeyNVPBANGTPHFGPH-HNNXBMFYSA-N
XLogP2.04
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4R)-1-benzyl-3-methoxycarbonyl-4,5-dihydroazepin-4-yl]propanedioate?
The IUPAC name of dimethyl 2-[(4R)-1-benzyl-3-methoxycarbonyl-4,5-dihydroazepin-4-yl]propanedioate (CID 15891310) is dimethyl 2-[(4R)-1-benzyl-3-methoxycarbonyl-4,5-dihydroazepin-4-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(4R)-1-benzyl-3-methoxycarbonyl-4,5-dihydroazepin-4-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(4R)-1-benzyl-3-methoxycarbonyl-4,5-dihydroazepin-4-yl]propanedioate is COC(=O)C1=CN(Cc2ccccc2)C=CC[C@@H]1C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(4R)-1-benzyl-3-methoxycarbonyl-4,5-dihydroazepin-4-yl]propanedioate?
The InChIKey is NVPBANGTPHFGPH-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23NO6/c1-25-18(22)16-13-21(12-14-8-5-4-6-9-14)11-7-10-15(16)17(19(23)26-2)20(24)27-3/h4-9,11,13,15,17H,10,12H2,1-3H3/t15-/m0/s1.
What are the key properties of dimethyl 2-[(4R)-1-benzyl-3-methoxycarbonyl-4,5-dihydroazepin-4-yl]propanedioate?
dimethyl 2-[(4R)-1-benzyl-3-methoxycarbonyl-4,5-dihydroazepin-4-yl]propanedioate has a molecular weight of 373.41 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4R)-1-benzyl-3-methoxycarbonyl-4,5-dihydroazepin-4-yl]propanedioate is sourced from PubChem (CID 15891310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).