4-[2-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione

C19H24N4O3 — CID 72881172

IUPAC4-[2-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione
SMILESCN1C(=O)CN(CC(=O)N2C[C@@H]3CC[C@H]2CNC3)C(=O)c2ccccc21
InChIInChI=1S/C19H24N4O3/c1-21-16-5-3-2-4-15(16)19(26)22(11-17(21)24)12-18(25)23-10-13-6-7-14(23)9-20-8-13/h2-5,13-14,20H,6-12H2,1H3/t13-,14+/m1/s1
InChIKeyUEQYLTJQZWEOML-KGLIPLIRSA-N
MW356.43 g/mol
LogP0.32
Rot. Bonds2

About 4-[2-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione

4-[2-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione (PubChem CID 72881172) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 4-[2-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name4-[2-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione
PubChem CID72881172
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name4-[2-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione
SMILESCN1C(=O)CN(CC(=O)N2C[C@@H]3CC[C@H]2CNC3)C(=O)c2ccccc21
InChIInChI=1S/C19H24N4O3/c1-21-16-5-3-2-4-15(16)19(26)22(11-17(21)24)12-18(25)23-10-13-6-7-14(23)9-20-8-13/h2-5,13-14,20H,6-12H2,1H3/t13-,14+/m1/s1
InChIKeyUEQYLTJQZWEOML-KGLIPLIRSA-N
XLogP0.32
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 4-[2-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione (CID 72881172) is 4-[2-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 4-[2-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 4-[2-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione is CN1C(=O)CN(CC(=O)N2C[C@@H]3CC[C@H]2CNC3)C(=O)c2ccccc21.
What is the InChIKey of 4-[2-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione?
The InChIKey is UEQYLTJQZWEOML-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-21-16-5-3-2-4-15(16)19(26)22(11-17(21)24)12-18(25)23-10-13-6-7-14(23)9-20-8-13/h2-5,13-14,20H,6-12H2,1H3/t13-,14+/m1/s1.
What are the key properties of 4-[2-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione?
4-[2-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione has a molecular weight of 356.43 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,5S)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 72881172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).