methyl 1-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]triazole-4-carboxylate

C17H21N5O3 — CID 125131100

IUPACmethyl 1-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(=O)N2Cc3ccccc3N(C)C[C@@H]2C)nn1
InChIInChI=1S/C17H21N5O3/c1-12-8-20(2)15-7-5-4-6-13(15)9-22(12)16(23)11-21-10-14(18-19-21)17(24)25-3/h4-7,10,12H,8-9,11H2,1-3H3/t12-/m0/s1
InChIKeyWQQAYLQTBSXKGE-LBPRGKRZSA-N
MW343.39 g/mol
LogP0.93
Rot. Bonds3

About methyl 1-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]triazole-4-carboxylate

methyl 1-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]triazole-4-carboxylate (PubChem CID 125131100) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is methyl 1-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]triazole-4-carboxylate
PubChem CID125131100
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Namemethyl 1-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(CC(=O)N2Cc3ccccc3N(C)C[C@@H]2C)nn1
InChIInChI=1S/C17H21N5O3/c1-12-8-20(2)15-7-5-4-6-13(15)9-22(12)16(23)11-21-10-14(18-19-21)17(24)25-3/h4-7,10,12H,8-9,11H2,1-3H3/t12-/m0/s1
InChIKeyWQQAYLQTBSXKGE-LBPRGKRZSA-N
XLogP0.93
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]triazole-4-carboxylate (CID 125131100) is methyl 1-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]triazole-4-carboxylate is COC(=O)c1cn(CC(=O)N2Cc3ccccc3N(C)C[C@@H]2C)nn1.
What is the InChIKey of methyl 1-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]triazole-4-carboxylate?
The InChIKey is WQQAYLQTBSXKGE-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-12-8-20(2)15-7-5-4-6-13(15)9-22(12)16(23)11-21-10-14(18-19-21)17(24)25-3/h4-7,10,12H,8-9,11H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl 1-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]triazole-4-carboxylate?
methyl 1-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]triazole-4-carboxylate has a molecular weight of 343.39 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]triazole-4-carboxylate is sourced from PubChem (CID 125131100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).