phenyl-[(1R,2R,6R,7S)-5-phenyl-3,8-dioxa-4,9-diazatricyclo[5.2.2.02,6]undec-4-en-9-yl]methanone

C20H18N2O3 — CID 24756194

IUPACphenyl-[(1R,2R,6R,7S)-5-phenyl-3,8-dioxa-4,9-diazatricyclo[5.2.2.02,6]undec-4-en-9-yl]methanone
SMILESO=C(c1ccccc1)N1O[C@H]2CC[C@@H]1[C@@H]1ON=C(c3ccccc3)[C@@H]12
InChIInChI=1S/C20H18N2O3/c23-20(14-9-5-2-6-10-14)22-15-11-12-16(25-22)17-18(21-24-19(15)17)13-7-3-1-4-8-13/h1-10,15-17,19H,11-12H2/t15-,16+,17+,19+/m1/s1
InChIKeyZRFCINJVEYNJST-DFEOGRTESA-N
MW334.37 g/mol
LogP3.02
Rot. Bonds2

About phenyl-[(1R,2R,6R,7S)-5-phenyl-3,8-dioxa-4,9-diazatricyclo[5.2.2.02,6]undec-4-en-9-yl]methanone

phenyl-[(1R,2R,6R,7S)-5-phenyl-3,8-dioxa-4,9-diazatricyclo[5.2.2.02,6]undec-4-en-9-yl]methanone (PubChem CID 24756194) has the molecular formula C20H18N2O3 and a molecular weight of 334.37 g/mol. Its IUPAC name is phenyl-[(1R,2R,6R,7S)-5-phenyl-3,8-dioxa-4,9-diazatricyclo[5.2.2.02,6]undec-4-en-9-yl]methanone.

Molecular Properties

Compound Namephenyl-[(1R,2R,6R,7S)-5-phenyl-3,8-dioxa-4,9-diazatricyclo[5.2.2.02,6]undec-4-en-9-yl]methanone
PubChem CID24756194
Molecular FormulaC20H18N2O3
Molecular Weight334.37 g/mol
Exact Mass334.13
IUPAC Namephenyl-[(1R,2R,6R,7S)-5-phenyl-3,8-dioxa-4,9-diazatricyclo[5.2.2.02,6]undec-4-en-9-yl]methanone
SMILESO=C(c1ccccc1)N1O[C@H]2CC[C@@H]1[C@@H]1ON=C(c3ccccc3)[C@@H]12
InChIInChI=1S/C20H18N2O3/c23-20(14-9-5-2-6-10-14)22-15-11-12-16(25-22)17-18(21-24-19(15)17)13-7-3-1-4-8-13/h1-10,15-17,19H,11-12H2/t15-,16+,17+,19+/m1/s1
InChIKeyZRFCINJVEYNJST-DFEOGRTESA-N
XLogP3.02
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze phenyl-[(1R,2R,6R,7S)-5-phenyl-3,8-dioxa-4,9-diazatricyclo[5.2.2.02,6]undec-4-en-9-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl-[(1R,2R,6R,7S)-5-phenyl-3,8-dioxa-4,9-diazatricyclo[5.2.2.02,6]undec-4-en-9-yl]methanone?
The IUPAC name of phenyl-[(1R,2R,6R,7S)-5-phenyl-3,8-dioxa-4,9-diazatricyclo[5.2.2.02,6]undec-4-en-9-yl]methanone (CID 24756194) is phenyl-[(1R,2R,6R,7S)-5-phenyl-3,8-dioxa-4,9-diazatricyclo[5.2.2.02,6]undec-4-en-9-yl]methanone.
What is the SMILES notation for phenyl-[(1R,2R,6R,7S)-5-phenyl-3,8-dioxa-4,9-diazatricyclo[5.2.2.02,6]undec-4-en-9-yl]methanone?
The canonical SMILES for phenyl-[(1R,2R,6R,7S)-5-phenyl-3,8-dioxa-4,9-diazatricyclo[5.2.2.02,6]undec-4-en-9-yl]methanone is O=C(c1ccccc1)N1O[C@H]2CC[C@@H]1[C@@H]1ON=C(c3ccccc3)[C@@H]12.
What is the InChIKey of phenyl-[(1R,2R,6R,7S)-5-phenyl-3,8-dioxa-4,9-diazatricyclo[5.2.2.02,6]undec-4-en-9-yl]methanone?
The InChIKey is ZRFCINJVEYNJST-DFEOGRTESA-N. The full InChI is InChI=1S/C20H18N2O3/c23-20(14-9-5-2-6-10-14)22-15-11-12-16(25-22)17-18(21-24-19(15)17)13-7-3-1-4-8-13/h1-10,15-17,19H,11-12H2/t15-,16+,17+,19+/m1/s1.
What are the key properties of phenyl-[(1R,2R,6R,7S)-5-phenyl-3,8-dioxa-4,9-diazatricyclo[5.2.2.02,6]undec-4-en-9-yl]methanone?
phenyl-[(1R,2R,6R,7S)-5-phenyl-3,8-dioxa-4,9-diazatricyclo[5.2.2.02,6]undec-4-en-9-yl]methanone has a molecular weight of 334.37 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(1R,2R,6R,7S)-5-phenyl-3,8-dioxa-4,9-diazatricyclo[5.2.2.02,6]undec-4-en-9-yl]methanone is sourced from PubChem (CID 24756194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).