(3E)-3-hydroxyimino-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one

C17H12F3N3O2 — CID 11110799

IUPAC(3E)-3-hydroxyimino-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one
SMILESO=c1/c(=N\O)nc(-c2ccccc2)c2ccccc2n1CC(F)(F)F
InChIInChI=1S/C17H12F3N3O2/c18-17(19,20)10-23-13-9-5-4-8-12(13)14(11-6-2-1-3-7-11)21-15(22-25)16(23)24/h1-9,25H,10H2/b22-15+
InChIKeyUBXVVMQQPFVLFE-PXLXIMEGSA-N
MW347.30 g/mol
LogP2.92
Rot. Bonds2

About (3E)-3-hydroxyimino-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one

(3E)-3-hydroxyimino-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one (PubChem CID 11110799) has the molecular formula C17H12F3N3O2 and a molecular weight of 347.30 g/mol. Its IUPAC name is (3E)-3-hydroxyimino-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3E)-3-hydroxyimino-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one
PubChem CID11110799
Molecular FormulaC17H12F3N3O2
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC Name(3E)-3-hydroxyimino-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one
SMILESO=c1/c(=N\O)nc(-c2ccccc2)c2ccccc2n1CC(F)(F)F
InChIInChI=1S/C17H12F3N3O2/c18-17(19,20)10-23-13-9-5-4-8-12(13)14(11-6-2-1-3-7-11)21-15(22-25)16(23)24/h1-9,25H,10H2/b22-15+
InChIKeyUBXVVMQQPFVLFE-PXLXIMEGSA-N
XLogP2.92
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-hydroxyimino-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one?
The IUPAC name of (3E)-3-hydroxyimino-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one (CID 11110799) is (3E)-3-hydroxyimino-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3E)-3-hydroxyimino-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one?
The canonical SMILES for (3E)-3-hydroxyimino-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one is O=c1/c(=N\O)nc(-c2ccccc2)c2ccccc2n1CC(F)(F)F.
What is the InChIKey of (3E)-3-hydroxyimino-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one?
The InChIKey is UBXVVMQQPFVLFE-PXLXIMEGSA-N. The full InChI is InChI=1S/C17H12F3N3O2/c18-17(19,20)10-23-13-9-5-4-8-12(13)14(11-6-2-1-3-7-11)21-15(22-25)16(23)24/h1-9,25H,10H2/b22-15+.
What are the key properties of (3E)-3-hydroxyimino-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one?
(3E)-3-hydroxyimino-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one has a molecular weight of 347.30 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-hydroxyimino-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-2-one is sourced from PubChem (CID 11110799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).