tert-butyl 8-chloro-5-methyl-6-oxo-10-tritio-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

C17H18ClN3O3 — CID 10337916

IUPACtert-butyl 8-chloro-5-methyl-6-oxo-10-tritio-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILES[3H]c1cc(Cl)cc2c1-n1cnc(C(=O)OC(C)(C)C)c1CN(C)C2=O
InChIInChI=1S/C17H18ClN3O3/c1-17(2,3)24-16(23)14-13-8-20(4)15(22)11-7-10(18)5-6-12(11)21(13)9-19-14/h5-7,9H,8H2,1-4H3/i6T
InChIKeyNLEQOPYBIKKOPK-NGIXYFTOSA-N
MW349.81 g/mol
LogP3.07
Rot. Bonds1

About tert-butyl 8-chloro-5-methyl-6-oxo-10-tritio-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

tert-butyl 8-chloro-5-methyl-6-oxo-10-tritio-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (PubChem CID 10337916) has the molecular formula C17H18ClN3O3 and a molecular weight of 349.81 g/mol. Its IUPAC name is tert-butyl 8-chloro-5-methyl-6-oxo-10-tritio-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-chloro-5-methyl-6-oxo-10-tritio-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
PubChem CID10337916
Molecular FormulaC17H18ClN3O3
Molecular Weight349.81 g/mol
Exact Mass349.11
IUPAC Nametert-butyl 8-chloro-5-methyl-6-oxo-10-tritio-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
SMILES[3H]c1cc(Cl)cc2c1-n1cnc(C(=O)OC(C)(C)C)c1CN(C)C2=O
InChIInChI=1S/C17H18ClN3O3/c1-17(2,3)24-16(23)14-13-8-20(4)15(22)11-7-10(18)5-6-12(11)21(13)9-19-14/h5-7,9H,8H2,1-4H3/i6T
InChIKeyNLEQOPYBIKKOPK-NGIXYFTOSA-N
XLogP3.07
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-chloro-5-methyl-6-oxo-10-tritio-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The IUPAC name of tert-butyl 8-chloro-5-methyl-6-oxo-10-tritio-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate (CID 10337916) is tert-butyl 8-chloro-5-methyl-6-oxo-10-tritio-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 8-chloro-5-methyl-6-oxo-10-tritio-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The canonical SMILES for tert-butyl 8-chloro-5-methyl-6-oxo-10-tritio-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is [3H]c1cc(Cl)cc2c1-n1cnc(C(=O)OC(C)(C)C)c1CN(C)C2=O.
What is the InChIKey of tert-butyl 8-chloro-5-methyl-6-oxo-10-tritio-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
The InChIKey is NLEQOPYBIKKOPK-NGIXYFTOSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-17(2,3)24-16(23)14-13-8-20(4)15(22)11-7-10(18)5-6-12(11)21(13)9-19-14/h5-7,9H,8H2,1-4H3/i6T.
What are the key properties of tert-butyl 8-chloro-5-methyl-6-oxo-10-tritio-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate?
tert-butyl 8-chloro-5-methyl-6-oxo-10-tritio-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate has a molecular weight of 349.81 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-chloro-5-methyl-6-oxo-10-tritio-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 10337916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).