methyl 4-[4-[3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoyl]piperazin-1-yl]benzoate

C26H33N3O4 — CID 118757518

IUPACmethyl 4-[4-[3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)CCN3Cc4cc(C)ccc4OC(C)C3)CC2)cc1
InChIInChI=1S/C26H33N3O4/c1-19-4-9-24-22(16-19)18-27(17-20(2)33-24)11-10-25(30)29-14-12-28(13-15-29)23-7-5-21(6-8-23)26(31)32-3/h4-9,16,20H,10-15,17-18H2,1-3H3
InChIKeyVERNHHVFYBYJFU-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.10
Rot. Bonds5

About methyl 4-[4-[3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoyl]piperazin-1-yl]benzoate

methyl 4-[4-[3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoyl]piperazin-1-yl]benzoate (PubChem CID 118757518) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is methyl 4-[4-[3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoyl]piperazin-1-yl]benzoate
PubChem CID118757518
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Namemethyl 4-[4-[3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)CCN3Cc4cc(C)ccc4OC(C)C3)CC2)cc1
InChIInChI=1S/C26H33N3O4/c1-19-4-9-24-22(16-19)18-27(17-20(2)33-24)11-10-25(30)29-14-12-28(13-15-29)23-7-5-21(6-8-23)26(31)32-3/h4-9,16,20H,10-15,17-18H2,1-3H3
InChIKeyVERNHHVFYBYJFU-UHFFFAOYSA-N
XLogP3.10
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoyl]piperazin-1-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

3-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-[(3S)-oxolan-3-yl]propanamide
CID 124749610
methyl 4-[4-(4,4,4-trifluorobutanoyl)piperazin-1-yl]benzoate
CID 70761890
methyl 4-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]benzoate
CID 113078576
N-[3-(benzotriazol-1-yl)propyl]-3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 126467289
3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
CID 51659844
2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 45244558
4-(4-chlorophenyl)-1-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-one
CID 45212389
methyl 4-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]benzoate
CID 17407026
(3S)-N-[2-[(2S)-2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 42317934
methyl (2S)-2,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122466637
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 110688472
methyl 4-[4-[2-(4-hydroxyphenyl)acetyl]piperazin-1-yl]benzoate
CID 70711272

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoyl]piperazin-1-yl]benzoate (CID 118757518) is methyl 4-[4-[3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoyl]piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(C(=O)CCN3Cc4cc(C)ccc4OC(C)C3)CC2)cc1.
What is the InChIKey of methyl 4-[4-[3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoyl]piperazin-1-yl]benzoate?
The InChIKey is VERNHHVFYBYJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-19-4-9-24-22(16-19)18-27(17-20(2)33-24)11-10-25(30)29-14-12-28(13-15-29)23-7-5-21(6-8-23)26(31)32-3/h4-9,16,20H,10-15,17-18H2,1-3H3.
What are the key properties of methyl 4-[4-[3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoyl]piperazin-1-yl]benzoate?
methyl 4-[4-[3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoyl]piperazin-1-yl]benzoate has a molecular weight of 451.57 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 118757518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).