7-(10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carbonyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C18H20N4O4 — CID 167781160

IUPAC7-(10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carbonyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1CNC(=O)c2cc(C(=O)N3CC4CCCC(C3)C(=O)N4)ccc2N1
InChIInChI=1S/C18H20N4O4/c23-15-7-19-17(25)13-6-10(4-5-14(13)21-15)18(26)22-8-11-2-1-3-12(9-22)20-16(11)24/h4-6,11-12H,1-3,7-9H2,(H,19,25)(H,20,24)(H,21,23)
InChIKeyIZLIHTHVZBVERC-UHFFFAOYSA-N
MW356.38 g/mol
LogP0.11
Rot. Bonds1

About 7-(10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carbonyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

7-(10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carbonyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 167781160) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 7-(10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carbonyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name7-(10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carbonyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID167781160
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name7-(10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carbonyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1CNC(=O)c2cc(C(=O)N3CC4CCCC(C3)C(=O)N4)ccc2N1
InChIInChI=1S/C18H20N4O4/c23-15-7-19-17(25)13-6-10(4-5-14(13)21-15)18(26)22-8-11-2-1-3-12(9-22)20-16(11)24/h4-6,11-12H,1-3,7-9H2,(H,19,25)(H,20,24)(H,21,23)
InChIKeyIZLIHTHVZBVERC-UHFFFAOYSA-N
XLogP0.11
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carbonyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 7-(10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carbonyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 167781160) is 7-(10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carbonyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 7-(10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carbonyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 7-(10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carbonyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is O=C1CNC(=O)c2cc(C(=O)N3CC4CCCC(C3)C(=O)N4)ccc2N1.
What is the InChIKey of 7-(10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carbonyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is IZLIHTHVZBVERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4/c23-15-7-19-17(25)13-6-10(4-5-14(13)21-15)18(26)22-8-11-2-1-3-12(9-22)20-16(11)24/h4-6,11-12H,1-3,7-9H2,(H,19,25)(H,20,24)(H,21,23).
What are the key properties of 7-(10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carbonyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
7-(10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carbonyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 356.38 g/mol, XLogP of 0.11, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carbonyl)-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 167781160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).