tert-butyl (8R)-5-(2-bromo-3-methyl-4-nitrophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxylate

C23H24BrN3O6 — CID 69435121

IUPACtert-butyl (8R)-5-(2-bromo-3-methyl-4-nitrophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxylate
SMILESCc1c([N+](=O)[O-])ccc(C2=NN(C(=O)OC(C)(C)C)[C@H](C)Cc3cc4c(cc32)OCO4)c1Br
InChIInChI=1S/C23H24BrN3O6/c1-12-8-14-9-18-19(32-11-31-18)10-16(14)21(25-26(12)22(28)33-23(3,4)5)15-6-7-17(27(29)30)13(2)20(15)24/h6-7,9-10,12H,8,11H2,1-5H3/t12-/m1/s1
InChIKeyYNBSLPIJTRHSIX-GFCCVEGCSA-N
MW518.36 g/mol
LogP5.33
Rot. Bonds2

About tert-butyl (8R)-5-(2-bromo-3-methyl-4-nitrophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxylate

tert-butyl (8R)-5-(2-bromo-3-methyl-4-nitrophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxylate (PubChem CID 69435121) has the molecular formula C23H24BrN3O6 and a molecular weight of 518.36 g/mol. Its IUPAC name is tert-butyl (8R)-5-(2-bromo-3-methyl-4-nitrophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (8R)-5-(2-bromo-3-methyl-4-nitrophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxylate
PubChem CID69435121
Molecular FormulaC23H24BrN3O6
Molecular Weight518.36 g/mol
Exact Mass517.08
IUPAC Nametert-butyl (8R)-5-(2-bromo-3-methyl-4-nitrophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxylate
SMILESCc1c([N+](=O)[O-])ccc(C2=NN(C(=O)OC(C)(C)C)[C@H](C)Cc3cc4c(cc32)OCO4)c1Br
InChIInChI=1S/C23H24BrN3O6/c1-12-8-14-9-18-19(32-11-31-18)10-16(14)21(25-26(12)22(28)33-23(3,4)5)15-6-7-17(27(29)30)13(2)20(15)24/h6-7,9-10,12H,8,11H2,1-5H3/t12-/m1/s1
InChIKeyYNBSLPIJTRHSIX-GFCCVEGCSA-N
XLogP5.33
TPSA103.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.36
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (8R)-5-(2-bromo-3-methyl-4-nitrophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxylate?
The IUPAC name of tert-butyl (8R)-5-(2-bromo-3-methyl-4-nitrophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxylate (CID 69435121) is tert-butyl (8R)-5-(2-bromo-3-methyl-4-nitrophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxylate.
What is the SMILES notation for tert-butyl (8R)-5-(2-bromo-3-methyl-4-nitrophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxylate?
The canonical SMILES for tert-butyl (8R)-5-(2-bromo-3-methyl-4-nitrophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxylate is Cc1c([N+](=O)[O-])ccc(C2=NN(C(=O)OC(C)(C)C)[C@H](C)Cc3cc4c(cc32)OCO4)c1Br.
What is the InChIKey of tert-butyl (8R)-5-(2-bromo-3-methyl-4-nitrophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxylate?
The InChIKey is YNBSLPIJTRHSIX-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H24BrN3O6/c1-12-8-14-9-18-19(32-11-31-18)10-16(14)21(25-26(12)22(28)33-23(3,4)5)15-6-7-17(27(29)30)13(2)20(15)24/h6-7,9-10,12H,8,11H2,1-5H3/t12-/m1/s1.
What are the key properties of tert-butyl (8R)-5-(2-bromo-3-methyl-4-nitrophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxylate?
tert-butyl (8R)-5-(2-bromo-3-methyl-4-nitrophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxylate has a molecular weight of 518.36 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8R)-5-(2-bromo-3-methyl-4-nitrophenyl)-8-methyl-8,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxylate is sourced from PubChem (CID 69435121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).