tert-butyl 4-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidine-1-carboxylate

C23H34FN3O3 — CID 86852948

IUPACtert-butyl 4-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N2CCCN(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C23H34FN3O3/c1-23(2,3)30-22(29)27-13-9-18(10-14-27)17-21(28)26-12-4-11-25(15-16-26)20-7-5-19(24)6-8-20/h5-8,18H,4,9-17H2,1-3H3
InChIKeyQQEXQIOLDQBECK-UHFFFAOYSA-N
MW419.54 g/mol
LogP3.90
Rot. Bonds3

About tert-butyl 4-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 86852948) has the molecular formula C23H34FN3O3 and a molecular weight of 419.54 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID86852948
Molecular FormulaC23H34FN3O3
Molecular Weight419.54 g/mol
Exact Mass419.26
IUPAC Nametert-butyl 4-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)N2CCCN(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C23H34FN3O3/c1-23(2,3)30-22(29)27-13-9-18(10-14-27)17-21(28)26-12-4-11-25(15-16-26)20-7-5-19(24)6-8-20/h5-8,18H,4,9-17H2,1-3H3
InChIKeyQQEXQIOLDQBECK-UHFFFAOYSA-N
XLogP3.90
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-(oxan-4-yl)acetyl]-1,4-diazepane-1-carboxylate
CID 59143377
tert-butyl 4-[2-[[1-(4-fluorophenyl)cyclopentyl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 56503091
tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
CID 69363807
1-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]-2-(1-methoxypiperidin-4-yl)ethanone
CID 155952819
tert-butyl 4-[4-(2-aminoacetyl)phenyl]-1,4-diazepane-1-carboxylate
CID 83971764
tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate
CID 69363112
tert-butyl 4-[3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 76625784
tert-butyl 4-(4-azidophenyl)-1,4-diazepane-1-carboxylate
CID 130228437
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(oxan-3-yl)ethanone
CID 110853314
tert-butyl 4-[4-[2-(methylamino)propanoyl]phenyl]-1,4-diazepane-1-carboxylate
CID 83971817
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(3R)-1-methylsulfonylpyrrolidin-3-yl]ethanone
CID 164643350

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidine-1-carboxylate (CID 86852948) is tert-butyl 4-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(=O)N2CCCN(c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is QQEXQIOLDQBECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN3O3/c1-23(2,3)30-22(29)27-13-9-18(10-14-27)17-21(28)26-12-4-11-25(15-16-26)20-7-5-19(24)6-8-20/h5-8,18H,4,9-17H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 419.54 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 86852948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).