tert-butyl (3R)-1-[2-chloro-4-(2,2-difluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate

C24H27ClF2N2O4 — CID 59756273

IUPACtert-butyl (3R)-1-[2-chloro-4-(2,2-difluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
SMILESC[C@@H]1CN(C(=O)c2ccc(OCC(F)F)cc2Cl)c2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H27ClF2N2O4/c1-15-12-29(22(30)18-10-9-17(11-19(18)25)32-14-21(26)27)20-8-6-5-7-16(20)13-28(15)23(31)33-24(2,3)4/h5-11,15,21H,12-14H2,1-4H3/t15-/m1/s1
InChIKeyVSDWZYMLWCWNLD-OAHLLOKOSA-N
MW480.94 g/mol
LogP5.77
Rot. Bonds4

About tert-butyl (3R)-1-[2-chloro-4-(2,2-difluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate

tert-butyl (3R)-1-[2-chloro-4-(2,2-difluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (PubChem CID 59756273) has the molecular formula C24H27ClF2N2O4 and a molecular weight of 480.94 g/mol. Its IUPAC name is tert-butyl (3R)-1-[2-chloro-4-(2,2-difluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-1-[2-chloro-4-(2,2-difluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
PubChem CID59756273
Molecular FormulaC24H27ClF2N2O4
Molecular Weight480.94 g/mol
Exact Mass480.16
IUPAC Nametert-butyl (3R)-1-[2-chloro-4-(2,2-difluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
SMILESC[C@@H]1CN(C(=O)c2ccc(OCC(F)F)cc2Cl)c2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H27ClF2N2O4/c1-15-12-29(22(30)18-10-9-17(11-19(18)25)32-14-21(26)27)20-8-6-5-7-16(20)13-28(15)23(31)33-24(2,3)4/h5-11,15,21H,12-14H2,1-4H3/t15-/m1/s1
InChIKeyVSDWZYMLWCWNLD-OAHLLOKOSA-N
XLogP5.77
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.94
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 59756187
prop-1-en-2-yl (3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 89258150
tert-butyl (3S)-1-[4-[1-aminoethyl(methyl)amino]-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 71146221
(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(1,3-dihydroxypropan-2-yl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 59756419
tert-butyl (3R)-1-[2-chloro-4-(4-methyl-1,3-oxazol-2-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 59756481
(3S)-N-[(2R)-1-amino-1-oxopropan-2-yl]-1-(2-chloro-4-ethoxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 24865270
(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-N-(2-hydroxyethyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 59756186
methyl (2R)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxylate
CID 59756422
(2S)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 59756223
ethyl 2-[[(3R)-1-(2-chloro-4-propan-2-yloxybenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetate
CID 86621183
tert-butyl (3R)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-7-fluoro-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 59756491
(3R)-1-(2-chloro-4-ethoxybenzoyl)-N-[2-(4-hydroxybutylamino)-2-oxoethyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 59756106

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-1-[2-chloro-4-(2,2-difluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The IUPAC name of tert-butyl (3R)-1-[2-chloro-4-(2,2-difluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate (CID 59756273) is tert-butyl (3R)-1-[2-chloro-4-(2,2-difluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R)-1-[2-chloro-4-(2,2-difluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The canonical SMILES for tert-butyl (3R)-1-[2-chloro-4-(2,2-difluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is C[C@@H]1CN(C(=O)c2ccc(OCC(F)F)cc2Cl)c2ccccc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-1-[2-chloro-4-(2,2-difluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
The InChIKey is VSDWZYMLWCWNLD-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H27ClF2N2O4/c1-15-12-29(22(30)18-10-9-17(11-19(18)25)32-14-21(26)27)20-8-6-5-7-16(20)13-28(15)23(31)33-24(2,3)4/h5-11,15,21H,12-14H2,1-4H3/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-1-[2-chloro-4-(2,2-difluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate?
tert-butyl (3R)-1-[2-chloro-4-(2,2-difluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate has a molecular weight of 480.94 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-1-[2-chloro-4-(2,2-difluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate is sourced from PubChem (CID 59756273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).