1-[2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione

C18H20N4O5 — CID 155499404

IUPAC1-[2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2ccccc2C(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3)C(=O)N1
InChIInChI=1S/C18H20N4O5/c23-15-5-6-22(18(26)20-15)14-4-2-1-3-13(14)17(25)21-7-11-9-27-10-12(8-21)19-16(11)24/h1-4,11-12H,5-10H2,(H,19,24)(H,20,23,26)/t11-,12+/m1/s1
InChIKeySBGITSNDUXTKEW-NEPJUHHUSA-N
MW372.38 g/mol
LogP-0.28
Rot. Bonds2

About 1-[2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione

1-[2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 155499404) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is 1-[2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione
PubChem CID155499404
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name1-[2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2ccccc2C(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3)C(=O)N1
InChIInChI=1S/C18H20N4O5/c23-15-5-6-22(18(26)20-15)14-4-2-1-3-13(14)17(25)21-7-11-9-27-10-12(8-21)19-16(11)24/h1-4,11-12H,5-10H2,(H,19,24)(H,20,23,26)/t11-,12+/m1/s1
InChIKeySBGITSNDUXTKEW-NEPJUHHUSA-N
XLogP-0.28
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione (CID 155499404) is 1-[2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione is O=C1CCN(c2ccccc2C(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3)C(=O)N1.
What is the InChIKey of 1-[2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione?
The InChIKey is SBGITSNDUXTKEW-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H20N4O5/c23-15-5-6-22(18(26)20-15)14-4-2-1-3-13(14)17(25)21-7-11-9-27-10-12(8-21)19-16(11)24/h1-4,11-12H,5-10H2,(H,19,24)(H,20,23,26)/t11-,12+/m1/s1.
What are the key properties of 1-[2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione?
1-[2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 372.38 g/mol, XLogP of -0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,5R)-10-oxo-3-oxa-7,9-diazabicyclo[3.3.2]decane-7-carbonyl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 155499404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).