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

C14H11F8N3O3 — CID 59718706

IUPAC2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate
SMILESN[C@H]1CN(C(=O)OCC(F)(F)F)c2cc(F)c(F)cc2N(CC(F)(F)F)C1=O
InChIInChI=1S/C14H11F8N3O3/c15-6-1-9-10(2-7(6)16)25(4-13(17,18)19)11(26)8(23)3-24(9)12(27)28-5-14(20,21)22/h1-2,8H,3-5,23H2/t8-/m0/s1
InChIKeyFUCYSYCOCKXAQQ-QMMMGPOBSA-N
MW421.24 g/mol
LogP2.71
Rot. Bonds2

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

2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate (PubChem CID 59718706) has the molecular formula C14H11F8N3O3 and a molecular weight of 421.24 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate
PubChem CID59718706
Molecular FormulaC14H11F8N3O3
Molecular Weight421.24 g/mol
Exact Mass421.07
IUPAC Name2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate
SMILESN[C@H]1CN(C(=O)OCC(F)(F)F)c2cc(F)c(F)cc2N(CC(F)(F)F)C1=O
InChIInChI=1S/C14H11F8N3O3/c15-6-1-9-10(2-7(6)16)25(4-13(17,18)19)11(26)8(23)3-24(9)12(27)28-5-14(20,21)22/h1-2,8H,3-5,23H2/t8-/m0/s1
InChIKeyFUCYSYCOCKXAQQ-QMMMGPOBSA-N
XLogP2.71
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate (CID 59718706) is 2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate is N[C@H]1CN(C(=O)OCC(F)(F)F)c2cc(F)c(F)cc2N(CC(F)(F)F)C1=O.
What is the InChIKey of 2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate?
The InChIKey is FUCYSYCOCKXAQQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H11F8N3O3/c15-6-1-9-10(2-7(6)16)25(4-13(17,18)19)11(26)8(23)3-24(9)12(27)28-5-14(20,21)22/h1-2,8H,3-5,23H2/t8-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate?
2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate has a molecular weight of 421.24 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 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-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate is sourced from PubChem (CID 59718706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).