(5R)-5-(cyclobutylmethoxy)-3-ethyl-7-fluoro-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one

C17H20F4N2O2 — CID 70226370

IUPAC(5R)-5-(cyclobutylmethoxy)-3-ethyl-7-fluoro-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESCCN1C[C@@](OCC2CCC2)(C(F)(F)F)c2cc(F)ccc2NC1=O
InChIInChI=1S/C17H20F4N2O2/c1-2-23-10-16(17(19,20)21,25-9-11-4-3-5-11)13-8-12(18)6-7-14(13)22-15(23)24/h6-8,11H,2-5,9-10H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyVEKMMEYRVPDGEI-INIZCTEOSA-N
MW360.35 g/mol
LogP4.27
Rot. Bonds4

About (5R)-5-(cyclobutylmethoxy)-3-ethyl-7-fluoro-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one

(5R)-5-(cyclobutylmethoxy)-3-ethyl-7-fluoro-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (PubChem CID 70226370) has the molecular formula C17H20F4N2O2 and a molecular weight of 360.35 g/mol. Its IUPAC name is (5R)-5-(cyclobutylmethoxy)-3-ethyl-7-fluoro-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name(5R)-5-(cyclobutylmethoxy)-3-ethyl-7-fluoro-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
PubChem CID70226370
Molecular FormulaC17H20F4N2O2
Molecular Weight360.35 g/mol
Exact Mass360.15
IUPAC Name(5R)-5-(cyclobutylmethoxy)-3-ethyl-7-fluoro-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
SMILESCCN1C[C@@](OCC2CCC2)(C(F)(F)F)c2cc(F)ccc2NC1=O
InChIInChI=1S/C17H20F4N2O2/c1-2-23-10-16(17(19,20)21,25-9-11-4-3-5-11)13-8-12(18)6-7-14(13)22-15(23)24/h6-8,11H,2-5,9-10H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyVEKMMEYRVPDGEI-INIZCTEOSA-N
XLogP4.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5R)-5-(cyclobutylmethoxy)-3-ethyl-7-fluoro-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one with MolForge

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Related Compounds

7-chloro-5-(cyclopropylmethoxy)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 22013696
7-chloro-5-(cyclopropylmethylsulfanyl)-3-ethyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 22013712
(5R)-7-chloro-3-cyclopropyl-5-(3-methylbut-2-enoxy)-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 70194781
(5R)-7-chloro-3-cyclopropyl-5-prop-2-enoxy-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 70224574
(3R)-1'-(cyclohexylmethyl)-5-fluorospiro[1H-indole-3,5'-imidazolidine]-2,2',4'-trione
CID 68852249
3,5-difluoro-3-(trifluoromethyl)-1H-indol-2-one
CID 166482233
4-ethyl-6-fluoro-2-methyl-2,3-dihydro-1H-quinoxaline
CID 115095182
4-ethyl-6-fluoro-1,3-dihydroquinoxalin-2-one
CID 79296211
7-chloro-5-(cyclopropylmethoxy)-2-methylidene-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepine;7-chloro-5-(cyclopropylmethoxy)-2-methyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepine
CID 159005272
3-(cyclohexylmethyl)-5-fluoro-1,3-dihydroindol-2-one
CID 106986983
6-chloro-4-ethyl-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
CID 11853810
[1-[2-(cyclobutylmethoxy)-5-fluorophenyl]cyclohexyl]methanamine
CID 117470930

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(cyclobutylmethoxy)-3-ethyl-7-fluoro-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The IUPAC name of (5R)-5-(cyclobutylmethoxy)-3-ethyl-7-fluoro-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one (CID 70226370) is (5R)-5-(cyclobutylmethoxy)-3-ethyl-7-fluoro-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one.
What is the SMILES notation for (5R)-5-(cyclobutylmethoxy)-3-ethyl-7-fluoro-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The canonical SMILES for (5R)-5-(cyclobutylmethoxy)-3-ethyl-7-fluoro-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is CCN1C[C@@](OCC2CCC2)(C(F)(F)F)c2cc(F)ccc2NC1=O.
What is the InChIKey of (5R)-5-(cyclobutylmethoxy)-3-ethyl-7-fluoro-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
The InChIKey is VEKMMEYRVPDGEI-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20F4N2O2/c1-2-23-10-16(17(19,20)21,25-9-11-4-3-5-11)13-8-12(18)6-7-14(13)22-15(23)24/h6-8,11H,2-5,9-10H2,1H3,(H,22,24)/t16-/m0/s1.
What are the key properties of (5R)-5-(cyclobutylmethoxy)-3-ethyl-7-fluoro-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one?
(5R)-5-(cyclobutylmethoxy)-3-ethyl-7-fluoro-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one has a molecular weight of 360.35 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(cyclobutylmethoxy)-3-ethyl-7-fluoro-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one is sourced from PubChem (CID 70226370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).