(3R)-3-ethyl-4-methyl-8-(2H-tetrazol-5-yl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione

C13H14N6O2 — CID 125439469

IUPAC(3R)-3-ethyl-4-methyl-8-(2H-tetrazol-5-yl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCC[C@@H]1C(=O)Nc2cc(-c3nn[nH]n3)ccc2C(=O)N1C
InChIInChI=1S/C13H14N6O2/c1-3-10-12(20)14-9-6-7(11-15-17-18-16-11)4-5-8(9)13(21)19(10)2/h4-6,10H,3H2,1-2H3,(H,14,20)(H,15,16,17,18)/t10-/m1/s1
InChIKeyQRVDYPYNYHSBMP-SNVBAGLBSA-N
MW286.30 g/mol
LogP0.67
Rot. Bonds2

About (3R)-3-ethyl-4-methyl-8-(2H-tetrazol-5-yl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione

(3R)-3-ethyl-4-methyl-8-(2H-tetrazol-5-yl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 125439469) has the molecular formula C13H14N6O2 and a molecular weight of 286.30 g/mol. Its IUPAC name is (3R)-3-ethyl-4-methyl-8-(2H-tetrazol-5-yl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-ethyl-4-methyl-8-(2H-tetrazol-5-yl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione
PubChem CID125439469
Molecular FormulaC13H14N6O2
Molecular Weight286.30 g/mol
Exact Mass286.12
IUPAC Name(3R)-3-ethyl-4-methyl-8-(2H-tetrazol-5-yl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione
SMILESCC[C@@H]1C(=O)Nc2cc(-c3nn[nH]n3)ccc2C(=O)N1C
InChIInChI=1S/C13H14N6O2/c1-3-10-12(20)14-9-6-7(11-15-17-18-16-11)4-5-8(9)13(21)19(10)2/h4-6,10H,3H2,1-2H3,(H,14,20)(H,15,16,17,18)/t10-/m1/s1
InChIKeyQRVDYPYNYHSBMP-SNVBAGLBSA-N
XLogP0.67
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-4-methyl-8-(2H-tetrazol-5-yl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The IUPAC name of (3R)-3-ethyl-4-methyl-8-(2H-tetrazol-5-yl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione (CID 125439469) is (3R)-3-ethyl-4-methyl-8-(2H-tetrazol-5-yl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for (3R)-3-ethyl-4-methyl-8-(2H-tetrazol-5-yl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for (3R)-3-ethyl-4-methyl-8-(2H-tetrazol-5-yl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione is CC[C@@H]1C(=O)Nc2cc(-c3nn[nH]n3)ccc2C(=O)N1C.
What is the InChIKey of (3R)-3-ethyl-4-methyl-8-(2H-tetrazol-5-yl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
The InChIKey is QRVDYPYNYHSBMP-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14N6O2/c1-3-10-12(20)14-9-6-7(11-15-17-18-16-11)4-5-8(9)13(21)19(10)2/h4-6,10H,3H2,1-2H3,(H,14,20)(H,15,16,17,18)/t10-/m1/s1.
What are the key properties of (3R)-3-ethyl-4-methyl-8-(2H-tetrazol-5-yl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione?
(3R)-3-ethyl-4-methyl-8-(2H-tetrazol-5-yl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 286.30 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-4-methyl-8-(2H-tetrazol-5-yl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 125439469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).