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

C13H14N2O2 — CID 24756240

IUPAC(1S,2S,6R,7R)-5-phenyl-3,9-dioxa-4,8-diazatricyclo[5.2.2.02,6]undec-4-ene
SMILESc1ccc(C2=NO[C@H]3[C@@H]2[C@H]2CC[C@@H]3ON2)cc1
InChIInChI=1S/C13H14N2O2/c1-2-4-8(5-3-1)12-11-9-6-7-10(16-14-9)13(11)17-15-12/h1-5,9-11,13-14H,6-7H2/t9-,10+,11-,13-/m1/s1
InChIKeyFCSIFMHUEKNXKP-LSCVPOLPSA-N
MW230.27 g/mol
LogP1.47
Rot. Bonds1

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

(1S,2S,6R,7R)-5-phenyl-3,9-dioxa-4,8-diazatricyclo[5.2.2.02,6]undec-4-ene (PubChem CID 24756240) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (1S,2S,6R,7R)-5-phenyl-3,9-dioxa-4,8-diazatricyclo[5.2.2.02,6]undec-4-ene.

Molecular Properties

Compound Name(1S,2S,6R,7R)-5-phenyl-3,9-dioxa-4,8-diazatricyclo[5.2.2.02,6]undec-4-ene
PubChem CID24756240
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(1S,2S,6R,7R)-5-phenyl-3,9-dioxa-4,8-diazatricyclo[5.2.2.02,6]undec-4-ene
SMILESc1ccc(C2=NO[C@H]3[C@@H]2[C@H]2CC[C@@H]3ON2)cc1
InChIInChI=1S/C13H14N2O2/c1-2-4-8(5-3-1)12-11-9-6-7-10(16-14-9)13(11)17-15-12/h1-5,9-11,13-14H,6-7H2/t9-,10+,11-,13-/m1/s1
InChIKeyFCSIFMHUEKNXKP-LSCVPOLPSA-N
XLogP1.47
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-phenyl-2-oxa-3-azabicyclo[3.2.0]hept-3-ene
CID 12999867
(1R,5S,6R,7S)-6,7-dichloro-4-phenyl-2-oxa-3-azabicyclo[3.2.0]hept-3-ene
CID 23270346
(3aS,4R,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-4-ol
CID 14090017
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
(3aS,6aS)-3-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole
CID 10103966
[(3aS,4R,6S,6aR)-4-amino-3-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]methanol
CID 102386839
dimethyl (1R,5S,6R,7R)-4-phenyl-2-oxa-3-azabicyclo[3.2.0]hept-3-ene-6,7-dicarboxylate
CID 23270353
(3aS,6S,6aR)-6-hydroxy-3-phenyl-3a,5,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-4-one
CID 6711601
(1S,2R,6R,8S)-5,9-diphenyl-3,11-dioxa-7λ6-thia-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene 7,7-dioxide
CID 27242942
(1R,2S,6S,7R,8S,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
CID 98107598
(1S,2S,6S,7S,8R,9S)-8,9-bis(diphenylphosphoryl)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
CID 98043580
methyl (1S,2R,6R,7S,9R)-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene-9-carboxylate
CID 101103593

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-5-phenyl-3,9-dioxa-4,8-diazatricyclo[5.2.2.02,6]undec-4-ene?
The IUPAC name of (1S,2S,6R,7R)-5-phenyl-3,9-dioxa-4,8-diazatricyclo[5.2.2.02,6]undec-4-ene (CID 24756240) is (1S,2S,6R,7R)-5-phenyl-3,9-dioxa-4,8-diazatricyclo[5.2.2.02,6]undec-4-ene.
What is the SMILES notation for (1S,2S,6R,7R)-5-phenyl-3,9-dioxa-4,8-diazatricyclo[5.2.2.02,6]undec-4-ene?
The canonical SMILES for (1S,2S,6R,7R)-5-phenyl-3,9-dioxa-4,8-diazatricyclo[5.2.2.02,6]undec-4-ene is c1ccc(C2=NO[C@H]3[C@@H]2[C@H]2CC[C@@H]3ON2)cc1.
What is the InChIKey of (1S,2S,6R,7R)-5-phenyl-3,9-dioxa-4,8-diazatricyclo[5.2.2.02,6]undec-4-ene?
The InChIKey is FCSIFMHUEKNXKP-LSCVPOLPSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-2-4-8(5-3-1)12-11-9-6-7-10(16-14-9)13(11)17-15-12/h1-5,9-11,13-14H,6-7H2/t9-,10+,11-,13-/m1/s1.
What are the key properties of (1S,2S,6R,7R)-5-phenyl-3,9-dioxa-4,8-diazatricyclo[5.2.2.02,6]undec-4-ene?
(1S,2S,6R,7R)-5-phenyl-3,9-dioxa-4,8-diazatricyclo[5.2.2.02,6]undec-4-ene has a molecular weight of 230.27 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-5-phenyl-3,9-dioxa-4,8-diazatricyclo[5.2.2.02,6]undec-4-ene is sourced from PubChem (CID 24756240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).