methyl 2-benzyl-1-[(4-methoxyphenyl)methyl]-5-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]imidazole-4-carboxylate

C32H34N4O5 — CID 135308862

IUPACmethyl 2-benzyl-1-[(4-methoxyphenyl)methyl]-5-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]imidazole-4-carboxylate
SMILESCOC(=O)c1nc(Cc2ccccc2)n(Cc2ccc(OC)cc2)c1CCNC1COc2ccccc2N(C)C1=O
InChIInChI=1S/C32H34N4O5/c1-35-26-11-7-8-12-28(26)41-21-25(31(35)37)33-18-17-27-30(32(38)40-3)34-29(19-22-9-5-4-6-10-22)36(27)20-23-13-15-24(39-2)16-14-23/h4-16,25,33H,17-21H2,1-3H3
InChIKeyVRBFLFXEGMJOMT-UHFFFAOYSA-N
MW554.65 g/mol
LogP3.87
Rot. Bonds10

About methyl 2-benzyl-1-[(4-methoxyphenyl)methyl]-5-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]imidazole-4-carboxylate

methyl 2-benzyl-1-[(4-methoxyphenyl)methyl]-5-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]imidazole-4-carboxylate (PubChem CID 135308862) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is methyl 2-benzyl-1-[(4-methoxyphenyl)methyl]-5-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-1-[(4-methoxyphenyl)methyl]-5-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]imidazole-4-carboxylate
PubChem CID135308862
Molecular FormulaC32H34N4O5
Molecular Weight554.65 g/mol
Exact Mass554.25
IUPAC Namemethyl 2-benzyl-1-[(4-methoxyphenyl)methyl]-5-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]imidazole-4-carboxylate
SMILESCOC(=O)c1nc(Cc2ccccc2)n(Cc2ccc(OC)cc2)c1CCNC1COc2ccccc2N(C)C1=O
InChIInChI=1S/C32H34N4O5/c1-35-26-11-7-8-12-28(26)41-21-25(31(35)37)33-18-17-27-30(32(38)40-3)34-29(19-22-9-5-4-6-10-22)36(27)20-23-13-15-24(39-2)16-14-23/h4-16,25,33H,17-21H2,1-3H3
InChIKeyVRBFLFXEGMJOMT-UHFFFAOYSA-N
XLogP3.87
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-benzyl-1-[(4-methoxyphenyl)methyl]-5-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]imidazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-1-[(4-methoxyphenyl)methyl]-5-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]imidazole-4-carboxylate?
The IUPAC name of methyl 2-benzyl-1-[(4-methoxyphenyl)methyl]-5-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]imidazole-4-carboxylate (CID 135308862) is methyl 2-benzyl-1-[(4-methoxyphenyl)methyl]-5-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 2-benzyl-1-[(4-methoxyphenyl)methyl]-5-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 2-benzyl-1-[(4-methoxyphenyl)methyl]-5-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]imidazole-4-carboxylate is COC(=O)c1nc(Cc2ccccc2)n(Cc2ccc(OC)cc2)c1CCNC1COc2ccccc2N(C)C1=O.
What is the InChIKey of methyl 2-benzyl-1-[(4-methoxyphenyl)methyl]-5-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]imidazole-4-carboxylate?
The InChIKey is VRBFLFXEGMJOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O5/c1-35-26-11-7-8-12-28(26)41-21-25(31(35)37)33-18-17-27-30(32(38)40-3)34-29(19-22-9-5-4-6-10-22)36(27)20-23-13-15-24(39-2)16-14-23/h4-16,25,33H,17-21H2,1-3H3.
What are the key properties of methyl 2-benzyl-1-[(4-methoxyphenyl)methyl]-5-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]imidazole-4-carboxylate?
methyl 2-benzyl-1-[(4-methoxyphenyl)methyl]-5-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]imidazole-4-carboxylate has a molecular weight of 554.65 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-1-[(4-methoxyphenyl)methyl]-5-[2-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)amino]ethyl]imidazole-4-carboxylate is sourced from PubChem (CID 135308862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).