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

C26H28ClN3O4 — CID 59756481

IUPACtert-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
SMILESCc1coc(-c2ccc(C(=O)N3C[C@@H](C)N(C(=O)OC(C)(C)C)Cc4ccccc43)c(Cl)c2)n1
InChIInChI=1S/C26H28ClN3O4/c1-16-15-33-23(28-16)18-10-11-20(21(27)12-18)24(31)30-13-17(2)29(25(32)34-26(3,4)5)14-19-8-6-7-9-22(19)30/h6-12,15,17H,13-14H2,1-5H3/t17-/m1/s1
InChIKeyFMAHTWCWYUFVQX-QGZVFWFLSA-N
MW481.98 g/mol
LogP6.09
Rot. Bonds2

About 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

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 (PubChem CID 59756481) has the molecular formula C26H28ClN3O4 and a molecular weight of 481.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID59756481
Molecular FormulaC26H28ClN3O4
Molecular Weight481.98 g/mol
Exact Mass481.18
IUPAC Nametert-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
SMILESCc1coc(-c2ccc(C(=O)N3C[C@@H](C)N(C(=O)OC(C)(C)C)Cc4ccccc43)c(Cl)c2)n1
InChIInChI=1S/C26H28ClN3O4/c1-16-15-33-23(28-16)18-10-11-20(21(27)12-18)24(31)30-13-17(2)29(25(32)34-26(3,4)5)14-19-8-6-7-9-22(19)30/h6-12,15,17H,13-14H2,1-5H3/t17-/m1/s1
InChIKeyFMAHTWCWYUFVQX-QGZVFWFLSA-N
XLogP6.09
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-1-[2-chloro-4-(2,2-difluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
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tert-butyl (3S)-1-[4-[1-aminoethyl(methyl)amino]-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 71146221
tert-butyl (3R)-1-[4-(2-acetyloxyethoxy)-2-chlorobenzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 59756187
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
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
(3-amino-3,4-dihydro-2H-quinolin-1-yl)-(2-chloro-4-methylphenyl)methanone
CID 106862190
(3R)-N-carbamoyl-1-(2-chloro-4-hydroxybenzoyl)-N,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 69298263
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
(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
(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
(3R)-N-(2-amino-2-oxoethyl)-1-(2-chloro-4-piperidin-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 59756176

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1coc(-c2ccc(C(=O)N3C[C@@H](C)N(C(=O)OC(C)(C)C)Cc4ccccc43)c(Cl)c2)n1.
What is the InChIKey of 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?
The InChIKey is FMAHTWCWYUFVQX-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H28ClN3O4/c1-16-15-33-23(28-16)18-10-11-20(21(27)12-18)24(31)30-13-17(2)29(25(32)34-26(3,4)5)14-19-8-6-7-9-22(19)30/h6-12,15,17H,13-14H2,1-5H3/t17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 481.98 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59756481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).