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

C25H28N4O4 — CID 135308963

IUPACmethyl 2-benzyl-3-methyl-5-[2-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]ethyl]imidazole-4-carboxylate
SMILESCOC(=O)c1c(CCN[C@H]2COc3ccccc3N(C)C2=O)nc(Cc2ccccc2)n1C
InChIInChI=1S/C25H28N4O4/c1-28-20-11-7-8-12-21(20)33-16-19(24(28)30)26-14-13-18-23(25(31)32-3)29(2)22(27-18)15-17-9-5-4-6-10-17/h4-12,19,26H,13-16H2,1-3H3/t19-/m0/s1
InChIKeyFNIIESJVKBJYJA-IBGZPJMESA-N
MW448.52 g/mol
LogP2.35
Rot. Bonds7

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

methyl 2-benzyl-3-methyl-5-[2-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]ethyl]imidazole-4-carboxylate (PubChem CID 135308963) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is methyl 2-benzyl-3-methyl-5-[2-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]ethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-3-methyl-5-[2-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]ethyl]imidazole-4-carboxylate
PubChem CID135308963
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Namemethyl 2-benzyl-3-methyl-5-[2-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]ethyl]imidazole-4-carboxylate
SMILESCOC(=O)c1c(CCN[C@H]2COc3ccccc3N(C)C2=O)nc(Cc2ccccc2)n1C
InChIInChI=1S/C25H28N4O4/c1-28-20-11-7-8-12-21(20)33-16-19(24(28)30)26-14-13-18-23(25(31)32-3)29(2)22(27-18)15-17-9-5-4-6-10-17/h4-12,19,26H,13-16H2,1-3H3/t19-/m0/s1
InChIKeyFNIIESJVKBJYJA-IBGZPJMESA-N
XLogP2.35
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-3-methyl-5-[2-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]ethyl]imidazole-4-carboxylate?
The IUPAC name of methyl 2-benzyl-3-methyl-5-[2-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]ethyl]imidazole-4-carboxylate (CID 135308963) is methyl 2-benzyl-3-methyl-5-[2-[[(3S)-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-3-methyl-5-[2-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]ethyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 2-benzyl-3-methyl-5-[2-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]ethyl]imidazole-4-carboxylate is COC(=O)c1c(CCN[C@H]2COc3ccccc3N(C)C2=O)nc(Cc2ccccc2)n1C.
What is the InChIKey of methyl 2-benzyl-3-methyl-5-[2-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]ethyl]imidazole-4-carboxylate?
The InChIKey is FNIIESJVKBJYJA-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28N4O4/c1-28-20-11-7-8-12-21(20)33-16-19(24(28)30)26-14-13-18-23(25(31)32-3)29(2)22(27-18)15-17-9-5-4-6-10-17/h4-12,19,26H,13-16H2,1-3H3/t19-/m0/s1.
What are the key properties of methyl 2-benzyl-3-methyl-5-[2-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]ethyl]imidazole-4-carboxylate?
methyl 2-benzyl-3-methyl-5-[2-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]ethyl]imidazole-4-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-3-methyl-5-[2-[[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]ethyl]imidazole-4-carboxylate is sourced from PubChem (CID 135308963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).