[(1R)-1-(2,6-difluorophenyl)ethyl] 4-(3,6-dioxodiazinan-1-yl)benzoate

C19H16F2N2O4 — CID 97020541

IUPAC[(1R)-1-(2,6-difluorophenyl)ethyl] 4-(3,6-dioxodiazinan-1-yl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(N2NC(=O)CCC2=O)cc1)c1c(F)cccc1F
InChIInChI=1S/C19H16F2N2O4/c1-11(18-14(20)3-2-4-15(18)21)27-19(26)12-5-7-13(8-6-12)23-17(25)10-9-16(24)22-23/h2-8,11H,9-10H2,1H3,(H,22,24)/t11-/m1/s1
InChIKeyHUSZULPTUPFRAE-LLVKDONJSA-N
MW374.34 g/mol
LogP3.04
Rot. Bonds4

About [(1R)-1-(2,6-difluorophenyl)ethyl] 4-(3,6-dioxodiazinan-1-yl)benzoate

[(1R)-1-(2,6-difluorophenyl)ethyl] 4-(3,6-dioxodiazinan-1-yl)benzoate (PubChem CID 97020541) has the molecular formula C19H16F2N2O4 and a molecular weight of 374.34 g/mol. Its IUPAC name is [(1R)-1-(2,6-difluorophenyl)ethyl] 4-(3,6-dioxodiazinan-1-yl)benzoate.

Molecular Properties

Compound Name[(1R)-1-(2,6-difluorophenyl)ethyl] 4-(3,6-dioxodiazinan-1-yl)benzoate
PubChem CID97020541
Molecular FormulaC19H16F2N2O4
Molecular Weight374.34 g/mol
Exact Mass374.11
IUPAC Name[(1R)-1-(2,6-difluorophenyl)ethyl] 4-(3,6-dioxodiazinan-1-yl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(N2NC(=O)CCC2=O)cc1)c1c(F)cccc1F
InChIInChI=1S/C19H16F2N2O4/c1-11(18-14(20)3-2-4-15(18)21)27-19(26)12-5-7-13(8-6-12)23-17(25)10-9-16(24)22-23/h2-8,11H,9-10H2,1H3,(H,22,24)/t11-/m1/s1
InChIKeyHUSZULPTUPFRAE-LLVKDONJSA-N
XLogP3.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-methylpropanoyl)phenyl]diazinane-3,6-dione
CID 164909792
1-(2,6-difluorophenyl)ethyl 5-acetyl-1H-pyrrole-2-carboxylate
CID 146090978
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204262
2-[[4-(3,6-dioxodiazinan-1-yl)benzoyl]-methylamino]acetic acid
CID 119346358
4-(3,6-dioxodiazinan-1-yl)-N-[1-(5-methylfuran-2-yl)ethyl]benzamide
CID 47887275
N-[1-[2-(difluoromethoxy)phenyl]propyl]-4-(3,6-dioxodiazinan-1-yl)benzamide
CID 47783140
(4-nitrophenyl)methyl 4-(3,6-dioxodiazinan-1-yl)benzoate
CID 47780435
1-(2,6-dichloro-3-fluorophenyl)ethyl 4-(2-oxoimidazolidin-1-yl)benzoate
CID 60584670
[(2S)-1-amino-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204222
4-(3,6-dioxodiazinan-1-yl)-N-(2-ethylhexyl)benzamide
CID 47883961
N-(1-aminohexan-2-yl)-4-(3,6-dioxodiazinan-1-yl)benzamide;hydrochloride
CID 119666174
2-methylpropyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 50888168

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,6-difluorophenyl)ethyl] 4-(3,6-dioxodiazinan-1-yl)benzoate?
The IUPAC name of [(1R)-1-(2,6-difluorophenyl)ethyl] 4-(3,6-dioxodiazinan-1-yl)benzoate (CID 97020541) is [(1R)-1-(2,6-difluorophenyl)ethyl] 4-(3,6-dioxodiazinan-1-yl)benzoate.
What is the SMILES notation for [(1R)-1-(2,6-difluorophenyl)ethyl] 4-(3,6-dioxodiazinan-1-yl)benzoate?
The canonical SMILES for [(1R)-1-(2,6-difluorophenyl)ethyl] 4-(3,6-dioxodiazinan-1-yl)benzoate is C[C@@H](OC(=O)c1ccc(N2NC(=O)CCC2=O)cc1)c1c(F)cccc1F.
What is the InChIKey of [(1R)-1-(2,6-difluorophenyl)ethyl] 4-(3,6-dioxodiazinan-1-yl)benzoate?
The InChIKey is HUSZULPTUPFRAE-LLVKDONJSA-N. The full InChI is InChI=1S/C19H16F2N2O4/c1-11(18-14(20)3-2-4-15(18)21)27-19(26)12-5-7-13(8-6-12)23-17(25)10-9-16(24)22-23/h2-8,11H,9-10H2,1H3,(H,22,24)/t11-/m1/s1.
What are the key properties of [(1R)-1-(2,6-difluorophenyl)ethyl] 4-(3,6-dioxodiazinan-1-yl)benzoate?
[(1R)-1-(2,6-difluorophenyl)ethyl] 4-(3,6-dioxodiazinan-1-yl)benzoate has a molecular weight of 374.34 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,6-difluorophenyl)ethyl] 4-(3,6-dioxodiazinan-1-yl)benzoate is sourced from PubChem (CID 97020541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).