ethyl 3-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzoate

C28H29N3O2 — CID 139624899

IUPACethyl 3-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1cccc(CN2CCN(C3=Nc4ccccc4Cc4ccccc43)CC2)c1
InChIInChI=1S/C28H29N3O2/c1-2-33-28(32)24-11-7-8-21(18-24)20-30-14-16-31(17-15-30)27-25-12-5-3-9-22(25)19-23-10-4-6-13-26(23)29-27/h3-13,18H,2,14-17,19-20H2,1H3
InChIKeyPTAHKXRHDIKLJW-UHFFFAOYSA-N
MW439.56 g/mol
LogP4.66
Rot. Bonds4

About ethyl 3-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzoate

ethyl 3-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzoate (PubChem CID 139624899) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is ethyl 3-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzoate
PubChem CID139624899
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Nameethyl 3-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzoate
SMILESCCOC(=O)c1cccc(CN2CCN(C3=Nc4ccccc4Cc4ccccc43)CC2)c1
InChIInChI=1S/C28H29N3O2/c1-2-33-28(32)24-11-7-8-21(18-24)20-30-14-16-31(17-15-30)27-25-12-5-3-9-22(25)19-23-10-4-6-13-26(23)29-27/h3-13,18H,2,14-17,19-20H2,1H3
InChIKeyPTAHKXRHDIKLJW-UHFFFAOYSA-N
XLogP4.66
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzoate?
The IUPAC name of ethyl 3-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzoate (CID 139624899) is ethyl 3-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 3-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 3-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzoate is CCOC(=O)c1cccc(CN2CCN(C3=Nc4ccccc4Cc4ccccc43)CC2)c1.
What is the InChIKey of ethyl 3-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzoate?
The InChIKey is PTAHKXRHDIKLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-2-33-28(32)24-11-7-8-21(18-24)20-30-14-16-31(17-15-30)27-25-12-5-3-9-22(25)19-23-10-4-6-13-26(23)29-27/h3-13,18H,2,14-17,19-20H2,1H3.
What are the key properties of ethyl 3-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzoate?
ethyl 3-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzoate has a molecular weight of 439.56 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(11H-benzo[c][1]benzazepin-6-yl)piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 139624899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).