(1R,8R,9R)-1-benzoyl-9-morpholin-4-yltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraene-9-carbonitrile

C24H22N2O2 — CID 23257930

IUPAC(1R,8R,9R)-1-benzoyl-9-morpholin-4-yltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraene-9-carbonitrile
SMILESN#C[C@@]1(N2CCOCC2)C[C@@]2(C(=O)c3ccccc3)C=C[C@@H]1c1ccccc12
InChIInChI=1S/C24H22N2O2/c25-17-24(26-12-14-28-15-13-26)16-23(22(27)18-6-2-1-3-7-18)11-10-21(24)19-8-4-5-9-20(19)23/h1-11,21H,12-16H2/t21-,23+,24+/m1/s1
InChIKeyXADNJHWSHSIBQY-NHTMILBNSA-N
MW370.45 g/mol
LogP3.46
Rot. Bonds3

About (1R,8R,9R)-1-benzoyl-9-morpholin-4-yltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraene-9-carbonitrile

(1R,8R,9R)-1-benzoyl-9-morpholin-4-yltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraene-9-carbonitrile (PubChem CID 23257930) has the molecular formula C24H22N2O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is (1R,8R,9R)-1-benzoyl-9-morpholin-4-yltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraene-9-carbonitrile.

Molecular Properties

Compound Name(1R,8R,9R)-1-benzoyl-9-morpholin-4-yltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraene-9-carbonitrile
PubChem CID23257930
Molecular FormulaC24H22N2O2
Molecular Weight370.45 g/mol
Exact Mass370.17
IUPAC Name(1R,8R,9R)-1-benzoyl-9-morpholin-4-yltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraene-9-carbonitrile
SMILESN#C[C@@]1(N2CCOCC2)C[C@@]2(C(=O)c3ccccc3)C=C[C@@H]1c1ccccc12
InChIInChI=1S/C24H22N2O2/c25-17-24(26-12-14-28-15-13-26)16-23(22(27)18-6-2-1-3-7-18)11-10-21(24)19-8-4-5-9-20(19)23/h1-11,21H,12-16H2/t21-,23+,24+/m1/s1
InChIKeyXADNJHWSHSIBQY-NHTMILBNSA-N
XLogP3.46
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,9R)-1-benzoyl-9-morpholin-4-yltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraene-9-carbonitrile?
The IUPAC name of (1R,8R,9R)-1-benzoyl-9-morpholin-4-yltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraene-9-carbonitrile (CID 23257930) is (1R,8R,9R)-1-benzoyl-9-morpholin-4-yltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraene-9-carbonitrile.
What is the SMILES notation for (1R,8R,9R)-1-benzoyl-9-morpholin-4-yltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraene-9-carbonitrile?
The canonical SMILES for (1R,8R,9R)-1-benzoyl-9-morpholin-4-yltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraene-9-carbonitrile is N#C[C@@]1(N2CCOCC2)C[C@@]2(C(=O)c3ccccc3)C=C[C@@H]1c1ccccc12.
What is the InChIKey of (1R,8R,9R)-1-benzoyl-9-morpholin-4-yltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraene-9-carbonitrile?
The InChIKey is XADNJHWSHSIBQY-NHTMILBNSA-N. The full InChI is InChI=1S/C24H22N2O2/c25-17-24(26-12-14-28-15-13-26)16-23(22(27)18-6-2-1-3-7-18)11-10-21(24)19-8-4-5-9-20(19)23/h1-11,21H,12-16H2/t21-,23+,24+/m1/s1.
What are the key properties of (1R,8R,9R)-1-benzoyl-9-morpholin-4-yltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraene-9-carbonitrile?
(1R,8R,9R)-1-benzoyl-9-morpholin-4-yltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraene-9-carbonitrile has a molecular weight of 370.45 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9R)-1-benzoyl-9-morpholin-4-yltricyclo[6.2.2.02,7]dodeca-2,4,6,11-tetraene-9-carbonitrile is sourced from PubChem (CID 23257930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).