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

C17H20ClF3N2O2 — CID 54475930

IUPAC(5R)-7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESCCN1C[C@@](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)/t16-/m0/s1
InChIKeyXLOOEWALPFKWSR-INIZCTEOSA-N
MW376.81 g/mol
LogP4.95
Rot. Bonds4

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

(5R)-7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (PubChem CID 54475930) has the molecular formula C17H20ClF3N2O2 and a molecular weight of 376.81 g/mol. Its IUPAC name is (5R)-7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name(5R)-7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
PubChem CID54475930
Molecular FormulaC17H20ClF3N2O2
Molecular Weight376.81 g/mol
Exact Mass376.12
IUPAC Name(5R)-7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESCCN1C[C@@](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)/t16-/m0/s1
InChIKeyXLOOEWALPFKWSR-INIZCTEOSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The IUPAC name of (5R)-7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (CID 54475930) is (5R)-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 (5R)-7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The canonical SMILES for (5R)-7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is CCN1C[C@@](OCC=C(C)C)(C(F)(F)F)c2cc(Cl)ccc2NC1=O.
What is the InChIKey of (5R)-7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The InChIKey is XLOOEWALPFKWSR-INIZCTEOSA-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)/t16-/m0/s1.
What are the key properties of (5R)-7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
(5R)-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 (5R)-7-chloro-3-ethyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is sourced from PubChem (CID 54475930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).