7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one

C17H20ClF3N2O2 — CID 22013702

IUPAC7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESCCN1CC(OCC=C(C)C)(C(F)(F)F)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C17H20ClF3N2O2/c1-4-23-10-16(17(19,20)21,25-8-7-11(2)3)13-9-12(18)5-6-14(13)22-15(23)24/h5-7,9H,4,8,10H2,1-3H3,(H,22,24)
InChIKeyXLOOEWALPFKWSR-UHFFFAOYSA-N
MW376.81 g/mol
LogP4.95
Rot. Bonds4

About 7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one

7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (PubChem CID 22013702) has the molecular formula C17H20ClF3N2O2 and a molecular weight of 376.81 g/mol. Its IUPAC name is 7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
PubChem CID22013702
Molecular FormulaC17H20ClF3N2O2
Molecular Weight376.81 g/mol
Exact Mass376.12
IUPAC Name7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESCCN1CC(OCC=C(C)C)(C(F)(F)F)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C17H20ClF3N2O2/c1-4-23-10-16(17(19,20)21,25-8-7-11(2)3)13-9-12(18)5-6-14(13)22-15(23)24/h5-7,9H,4,8,10H2,1-3H3,(H,22,24)
InChIKeyXLOOEWALPFKWSR-UHFFFAOYSA-N
XLogP4.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.81
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The IUPAC name of 7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (CID 22013702) is 7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is CCN1CC(OCC=C(C)C)(C(F)(F)F)c2cc(Cl)ccc2NC1=O.
What is the InChIKey of 7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The InChIKey is XLOOEWALPFKWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N2O2/c1-4-23-10-16(17(19,20)21,25-8-7-11(2)3)13-9-12(18)5-6-14(13)22-15(23)24/h5-7,9H,4,8,10H2,1-3H3,(H,22,24).
What are the key properties of 7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one has a molecular weight of 376.81 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is sourced from PubChem (CID 22013702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).