2-phenylmethoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

C13H14N2O2 — CID 151767444

IUPAC2-phenylmethoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESO=C1NC2C=CC(OCc3ccccc3)N1C2
InChIInChI=1S/C13H14N2O2/c16-13-14-11-6-7-12(15(13)8-11)17-9-10-4-2-1-3-5-10/h1-7,11-12H,8-9H2,(H,14,16)
InChIKeyRRWLZQSEZVIRQE-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.49
Rot. Bonds3

About 2-phenylmethoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

2-phenylmethoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 151767444) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-phenylmethoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Name2-phenylmethoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
PubChem CID151767444
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-phenylmethoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESO=C1NC2C=CC(OCc3ccccc3)N1C2
InChIInChI=1S/C13H14N2O2/c16-13-14-11-6-7-12(15(13)8-11)17-9-10-4-2-1-3-5-10/h1-7,11-12H,8-9H2,(H,14,16)
InChIKeyRRWLZQSEZVIRQE-UHFFFAOYSA-N
XLogP1.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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(1R,2S,4R,5S)-3-chloro-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]oct-6-ene
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(4-phenylmethoxycyclopent-2-en-1-yl)oxymethylbenzene
CID 14593673
(2-phenylmethoxycyclopentyl)oxymethylbenzene
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(5S,6R)-6-methyl-5-phenylmethoxypiperidin-2-one
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(2R,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexan-1-one
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CID 143382516

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of 2-phenylmethoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (CID 151767444) is 2-phenylmethoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for 2-phenylmethoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for 2-phenylmethoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is O=C1NC2C=CC(OCc3ccccc3)N1C2.
What is the InChIKey of 2-phenylmethoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is RRWLZQSEZVIRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c16-13-14-11-6-7-12(15(13)8-11)17-9-10-4-2-1-3-5-10/h1-7,11-12H,8-9H2,(H,14,16).
What are the key properties of 2-phenylmethoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
2-phenylmethoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 230.27 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 151767444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).