3-[[5-methyl-5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-2-one

C20H20F3N5O2 — CID 162598278

IUPAC3-[[5-methyl-5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-2-one
SMILESCC1(CC(F)(F)F)NNC(=NC2N=C(c3ccccc3)C3=CC=CCC3NC2=O)O1
InChIInChI=1S/C20H20F3N5O2/c1-19(11-20(21,22)23)28-27-18(30-19)26-16-17(29)24-14-10-6-5-9-13(14)15(25-16)12-7-3-2-4-8-12/h2-9,14,16,28H,10-11H2,1H3,(H,24,29)(H,26,27)
InChIKeyOSAHZGOLQHWYFF-UHFFFAOYSA-N
MW419.41 g/mol
LogP2.34
Rot. Bonds3

About 3-[[5-methyl-5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-2-one

3-[[5-methyl-5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-2-one (PubChem CID 162598278) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 3-[[5-methyl-5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[[5-methyl-5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-2-one
PubChem CID162598278
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name3-[[5-methyl-5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-2-one
SMILESCC1(CC(F)(F)F)NNC(=NC2N=C(c3ccccc3)C3=CC=CCC3NC2=O)O1
InChIInChI=1S/C20H20F3N5O2/c1-19(11-20(21,22)23)28-27-18(30-19)26-16-17(29)24-14-10-6-5-9-13(14)15(25-16)12-7-3-2-4-8-12/h2-9,14,16,28H,10-11H2,1H3,(H,24,29)(H,26,27)
InChIKeyOSAHZGOLQHWYFF-UHFFFAOYSA-N
XLogP2.34
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-[[5-methyl-5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-2-one (CID 162598278) is 3-[[5-methyl-5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-[[5-methyl-5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-[[5-methyl-5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-2-one is CC1(CC(F)(F)F)NNC(=NC2N=C(c3ccccc3)C3=CC=CCC3NC2=O)O1.
What is the InChIKey of 3-[[5-methyl-5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-2-one?
The InChIKey is OSAHZGOLQHWYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c1-19(11-20(21,22)23)28-27-18(30-19)26-16-17(29)24-14-10-6-5-9-13(14)15(25-16)12-7-3-2-4-8-12/h2-9,14,16,28H,10-11H2,1H3,(H,24,29)(H,26,27).
What are the key properties of 3-[[5-methyl-5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-2-one?
3-[[5-methyl-5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-2-one has a molecular weight of 419.41 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazolidin-2-ylidene]amino]-5-phenyl-1,3,9,9a-tetrahydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 162598278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).