(2S,6R)-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

C13H14N4O — CID 124567807

IUPAC(2S,6R)-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESc1ccc(-c2nnn3c2CO[C@@H]2CNC[C@@H]23)cc1
InChIInChI=1S/C13H14N4O/c1-2-4-9(5-3-1)13-11-8-18-12-7-14-6-10(12)17(11)16-15-13/h1-5,10,12,14H,6-8H2/t10-,12+/m0/s1
InChIKeyOUFQFXKBPLEJOP-CMPLNLGQSA-N
MW242.28 g/mol
LogP0.99
Rot. Bonds1

About (2S,6R)-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene

(2S,6R)-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 124567807) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is (2S,6R)-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

Compound Name(2S,6R)-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID124567807
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name(2S,6R)-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESc1ccc(-c2nnn3c2CO[C@@H]2CNC[C@@H]23)cc1
InChIInChI=1S/C13H14N4O/c1-2-4-9(5-3-1)13-11-8-18-12-7-14-6-10(12)17(11)16-15-13/h1-5,10,12,14H,6-8H2/t10-,12+/m0/s1
InChIKeyOUFQFXKBPLEJOP-CMPLNLGQSA-N
XLogP0.99
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The IUPAC name of (2S,6R)-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 124567807) is (2S,6R)-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene.
What is the SMILES notation for (2S,6R)-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The canonical SMILES for (2S,6R)-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is c1ccc(-c2nnn3c2CO[C@@H]2CNC[C@@H]23)cc1.
What is the InChIKey of (2S,6R)-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is OUFQFXKBPLEJOP-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H14N4O/c1-2-4-9(5-3-1)13-11-8-18-12-7-14-6-10(12)17(11)16-15-13/h1-5,10,12,14H,6-8H2/t10-,12+/m0/s1.
What are the key properties of (2S,6R)-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
(2S,6R)-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 242.28 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-10-phenyl-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 124567807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).