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

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Related Compounds

N-cyclopropyl-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 6465367
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
N-[1-(4-fluorophenyl)piperidin-4-yl]-2-(3-hydroxypiperidin-1-yl)acetamide
CID 118786399
ethyl 4-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate
CID 71921314
ethyl 4-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]piperidine-1-carboxylate
CID 109000410
2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-N-[1-(4-fluorophenyl)piperidin-4-yl]acetamide
CID 124846478
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 11932212
ethyl 4-[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetyl]amino]piperidine-1-carboxylate
CID 8616599
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 1439429
N-cyclopropyl-2-(4-phenylpiperazin-1-yl)acetamide
CID 6468807
methyl 1-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8754691
ethyl 4-[3-(N-acetyl-4-fluoroanilino)propanoylamino]piperidine-1-carboxylate
CID 113126879

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).