methyl 2-[3-oxo-1-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-2-yl]acetate

C24H27N3O5 — CID 45166014

IUPACmethyl 2-[3-oxo-1-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=O)CN1Cc2ccccc2OC(c2ccccc2)C1
InChIInChI=1S/C24H27N3O5/c1-31-23(29)13-19-24(30)25-11-12-27(19)22(28)16-26-14-18-9-5-6-10-20(18)32-21(15-26)17-7-3-2-4-8-17/h2-10,19,21H,11-16H2,1H3,(H,25,30)
InChIKeyVZKZJNVWTRZLMX-UHFFFAOYSA-N
MW437.50 g/mol
LogP1.51
Rot. Bonds5

About methyl 2-[3-oxo-1-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-2-yl]acetate

methyl 2-[3-oxo-1-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-2-yl]acetate (PubChem CID 45166014) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is methyl 2-[3-oxo-1-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-oxo-1-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-2-yl]acetate
PubChem CID45166014
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Namemethyl 2-[3-oxo-1-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=O)CN1Cc2ccccc2OC(c2ccccc2)C1
InChIInChI=1S/C24H27N3O5/c1-31-23(29)13-19-24(30)25-11-12-27(19)22(28)16-26-14-18-9-5-6-10-20(18)32-21(15-26)17-7-3-2-4-8-17/h2-10,19,21H,11-16H2,1H3,(H,25,30)
InChIKeyVZKZJNVWTRZLMX-UHFFFAOYSA-N
XLogP1.51
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-oxo-1-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-2-yl]acetate?
The IUPAC name of methyl 2-[3-oxo-1-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-2-yl]acetate (CID 45166014) is methyl 2-[3-oxo-1-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[3-oxo-1-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[3-oxo-1-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-2-yl]acetate is COC(=O)CC1C(=O)NCCN1C(=O)CN1Cc2ccccc2OC(c2ccccc2)C1.
What is the InChIKey of methyl 2-[3-oxo-1-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-2-yl]acetate?
The InChIKey is VZKZJNVWTRZLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-31-23(29)13-19-24(30)25-11-12-27(19)22(28)16-26-14-18-9-5-6-10-20(18)32-21(15-26)17-7-3-2-4-8-17/h2-10,19,21H,11-16H2,1H3,(H,25,30).
What are the key properties of methyl 2-[3-oxo-1-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-2-yl]acetate?
methyl 2-[3-oxo-1-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-2-yl]acetate has a molecular weight of 437.50 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-oxo-1-[2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperazin-2-yl]acetate is sourced from PubChem (CID 45166014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).