2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate

C12H10F5N3O3 — CID 59718681

IUPAC2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate
SMILESN[C@H]1CN(C(=O)OCC(F)(F)F)c2cc(F)c(F)cc2NC1=O
InChIInChI=1S/C12H10F5N3O3/c13-5-1-8-9(2-6(5)14)20(3-7(18)10(21)19-8)11(22)23-4-12(15,16)17/h1-2,7H,3-4,18H2,(H,19,21)/t7-/m0/s1
InChIKeyZWDZZPJBSMWWAJ-ZETCQYMHSA-N
MW339.22 g/mol
LogP1.75
Rot. Bonds1

About 2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate

2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate (PubChem CID 59718681) has the molecular formula C12H10F5N3O3 and a molecular weight of 339.22 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate
PubChem CID59718681
Molecular FormulaC12H10F5N3O3
Molecular Weight339.22 g/mol
Exact Mass339.06
IUPAC Name2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate
SMILESN[C@H]1CN(C(=O)OCC(F)(F)F)c2cc(F)c(F)cc2NC1=O
InChIInChI=1S/C12H10F5N3O3/c13-5-1-8-9(2-6(5)14)20(3-7(18)10(21)19-8)11(22)23-4-12(15,16)17/h1-2,7H,3-4,18H2,(H,19,21)/t7-/m0/s1
InChIKeyZWDZZPJBSMWWAJ-ZETCQYMHSA-N
XLogP1.75
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate (CID 59718681) is 2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate is N[C@H]1CN(C(=O)OCC(F)(F)F)c2cc(F)c(F)cc2NC1=O.
What is the InChIKey of 2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate?
The InChIKey is ZWDZZPJBSMWWAJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H10F5N3O3/c13-5-1-8-9(2-6(5)14)20(3-7(18)10(21)19-8)11(22)23-4-12(15,16)17/h1-2,7H,3-4,18H2,(H,19,21)/t7-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate?
2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate has a molecular weight of 339.22 g/mol, XLogP of 1.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate is sourced from PubChem (CID 59718681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).