3-tert-butyl-1-(2-chloro-5-fluorophenyl)-1,4-diazepane-2,5-dione

C15H18ClFN2O2 — CID 107531603

IUPAC3-tert-butyl-1-(2-chloro-5-fluorophenyl)-1,4-diazepane-2,5-dione
SMILESCC(C)(C)C1NC(=O)CCN(c2cc(F)ccc2Cl)C1=O
InChIInChI=1S/C15H18ClFN2O2/c1-15(2,3)13-14(21)19(7-6-12(20)18-13)11-8-9(17)4-5-10(11)16/h4-5,8,13H,6-7H2,1-3H3,(H,18,20)
InChIKeyATLZMACIWIKOLY-UHFFFAOYSA-N
MW312.77 g/mol
LogP2.75
Rot. Bonds1

About 3-tert-butyl-1-(2-chloro-5-fluorophenyl)-1,4-diazepane-2,5-dione

3-tert-butyl-1-(2-chloro-5-fluorophenyl)-1,4-diazepane-2,5-dione (PubChem CID 107531603) has the molecular formula C15H18ClFN2O2 and a molecular weight of 312.77 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-chloro-5-fluorophenyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-(2-chloro-5-fluorophenyl)-1,4-diazepane-2,5-dione
PubChem CID107531603
Molecular FormulaC15H18ClFN2O2
Molecular Weight312.77 g/mol
Exact Mass312.10
IUPAC Name3-tert-butyl-1-(2-chloro-5-fluorophenyl)-1,4-diazepane-2,5-dione
SMILESCC(C)(C)C1NC(=O)CCN(c2cc(F)ccc2Cl)C1=O
InChIInChI=1S/C15H18ClFN2O2/c1-15(2,3)13-14(21)19(7-6-12(20)18-13)11-8-9(17)4-5-10(11)16/h4-5,8,13H,6-7H2,1-3H3,(H,18,20)
InChIKeyATLZMACIWIKOLY-UHFFFAOYSA-N
XLogP2.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-chloro-5-fluorophenyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-tert-butyl-1-(2-chloro-5-fluorophenyl)-1,4-diazepane-2,5-dione (CID 107531603) is 3-tert-butyl-1-(2-chloro-5-fluorophenyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-(2-chloro-5-fluorophenyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-(2-chloro-5-fluorophenyl)-1,4-diazepane-2,5-dione is CC(C)(C)C1NC(=O)CCN(c2cc(F)ccc2Cl)C1=O.
What is the InChIKey of 3-tert-butyl-1-(2-chloro-5-fluorophenyl)-1,4-diazepane-2,5-dione?
The InChIKey is ATLZMACIWIKOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O2/c1-15(2,3)13-14(21)19(7-6-12(20)18-13)11-8-9(17)4-5-10(11)16/h4-5,8,13H,6-7H2,1-3H3,(H,18,20).
What are the key properties of 3-tert-butyl-1-(2-chloro-5-fluorophenyl)-1,4-diazepane-2,5-dione?
3-tert-butyl-1-(2-chloro-5-fluorophenyl)-1,4-diazepane-2,5-dione has a molecular weight of 312.77 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2-chloro-5-fluorophenyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 107531603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).