ethyl 4-[[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetyl]amino]piperidine-1-carboxylate

C21H31FN4O3 — CID 87015684

IUPACethyl 4-[[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CN2CCCN(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C21H31FN4O3/c1-2-29-21(28)26-12-8-18(9-13-26)23-20(27)16-24-10-3-11-25(15-14-24)19-6-4-17(22)5-7-19/h4-7,18H,2-3,8-16H2,1H3,(H,23,27)
InChIKeyWRGYIFVHOHGRER-UHFFFAOYSA-N
MW406.50 g/mol
LogP2.07
Rot. Bonds5

About ethyl 4-[[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetyl]amino]piperidine-1-carboxylate (PubChem CID 87015684) has the molecular formula C21H31FN4O3 and a molecular weight of 406.50 g/mol. Its IUPAC name is ethyl 4-[[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetyl]amino]piperidine-1-carboxylate
PubChem CID87015684
Molecular FormulaC21H31FN4O3
Molecular Weight406.50 g/mol
Exact Mass406.24
IUPAC Nameethyl 4-[[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CN2CCCN(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C21H31FN4O3/c1-2-29-21(28)26-12-8-18(9-13-26)23-20(27)16-24-10-3-11-25(15-14-24)19-6-4-17(22)5-7-19/h4-7,18H,2-3,8-16H2,1H3,(H,23,27)
InChIKeyWRGYIFVHOHGRER-UHFFFAOYSA-N
XLogP2.07
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetyl]amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetyl]amino]piperidine-1-carboxylate (CID 87015684) is ethyl 4-[[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CN2CCCN(c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of ethyl 4-[[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetyl]amino]piperidine-1-carboxylate?
The InChIKey is WRGYIFVHOHGRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O3/c1-2-29-21(28)26-12-8-18(9-13-26)23-20(27)16-24-10-3-11-25(15-14-24)19-6-4-17(22)5-7-19/h4-7,18H,2-3,8-16H2,1H3,(H,23,27).
What are the key properties of ethyl 4-[[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetyl]amino]piperidine-1-carboxylate has a molecular weight of 406.50 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 87015684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).