2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-fluorophenyl)carbamate

C21H24FN3O3 — CID 6100492

IUPAC2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-fluorophenyl)carbamate
SMILESO=C(Nc1ccc(F)cc1)OCCN1CCN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C21H24FN3O3/c22-18-6-8-19(9-7-18)23-21(27)28-15-14-25-13-12-24(11-10-20(25)26)16-17-4-2-1-3-5-17/h1-9H,10-16H2,(H,23,27)
InChIKeyLNHLTYJKNJQOGK-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.11
Rot. Bonds6

About 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-fluorophenyl)carbamate

2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-fluorophenyl)carbamate (PubChem CID 6100492) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-fluorophenyl)carbamate.

Molecular Properties

Compound Name2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-fluorophenyl)carbamate
PubChem CID6100492
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-fluorophenyl)carbamate
SMILESO=C(Nc1ccc(F)cc1)OCCN1CCN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C21H24FN3O3/c22-18-6-8-19(9-7-18)23-21(27)28-15-14-25-13-12-24(11-10-20(25)26)16-17-4-2-1-3-5-17/h1-9H,10-16H2,(H,23,27)
InChIKeyLNHLTYJKNJQOGK-UHFFFAOYSA-N
XLogP3.11
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-fluorophenyl)carbamate?
The IUPAC name of 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-fluorophenyl)carbamate (CID 6100492) is 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-fluorophenyl)carbamate.
What is the SMILES notation for 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-fluorophenyl)carbamate?
The canonical SMILES for 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-fluorophenyl)carbamate is O=C(Nc1ccc(F)cc1)OCCN1CCN(Cc2ccccc2)CCC1=O.
What is the InChIKey of 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-fluorophenyl)carbamate?
The InChIKey is LNHLTYJKNJQOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3/c22-18-6-8-19(9-7-18)23-21(27)28-15-14-25-13-12-24(11-10-20(25)26)16-17-4-2-1-3-5-17/h1-9H,10-16H2,(H,23,27).
What are the key properties of 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-fluorophenyl)carbamate?
2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-fluorophenyl)carbamate has a molecular weight of 385.44 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-7-oxo-1,4-diazepan-1-yl)ethyl N-(4-fluorophenyl)carbamate is sourced from PubChem (CID 6100492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).