(1R,2R,5Z,9R)-5-benzylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one

C19H21NO2 — CID 10902514

IUPAC(1R,2R,5Z,9R)-5-benzylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one
SMILESCC1(C)[C@H]2CC3=N/C(=C\c4ccccc4)C(=O)O[C@]3(C)[C@@H]1C2
InChIInChI=1S/C19H21NO2/c1-18(2)13-10-15(18)19(3)16(11-13)20-14(17(21)22-19)9-12-7-5-4-6-8-12/h4-9,13,15H,10-11H2,1-3H3/b14-9-/t13-,15-,19-/m1/s1
InChIKeyWNCMOHLTVWXZTG-MCOSZDOESA-N
MW295.38 g/mol
LogP3.85
Rot. Bonds1

About (1R,2R,5Z,9R)-5-benzylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one

(1R,2R,5Z,9R)-5-benzylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one (PubChem CID 10902514) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is (1R,2R,5Z,9R)-5-benzylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one.

Molecular Properties

Compound Name(1R,2R,5Z,9R)-5-benzylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one
PubChem CID10902514
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name(1R,2R,5Z,9R)-5-benzylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one
SMILESCC1(C)[C@H]2CC3=N/C(=C\c4ccccc4)C(=O)O[C@]3(C)[C@@H]1C2
InChIInChI=1S/C19H21NO2/c1-18(2)13-10-15(18)19(3)16(11-13)20-14(17(21)22-19)9-12-7-5-4-6-8-12/h4-9,13,15H,10-11H2,1-3H3/b14-9-/t13-,15-,19-/m1/s1
InChIKeyWNCMOHLTVWXZTG-MCOSZDOESA-N
XLogP3.85
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,2R,5Z,9R)-5-benzylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5Z,9R)-5-benzylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one?
The IUPAC name of (1R,2R,5Z,9R)-5-benzylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one (CID 10902514) is (1R,2R,5Z,9R)-5-benzylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one.
What is the SMILES notation for (1R,2R,5Z,9R)-5-benzylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one?
The canonical SMILES for (1R,2R,5Z,9R)-5-benzylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one is CC1(C)[C@H]2CC3=N/C(=C\c4ccccc4)C(=O)O[C@]3(C)[C@@H]1C2.
What is the InChIKey of (1R,2R,5Z,9R)-5-benzylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one?
The InChIKey is WNCMOHLTVWXZTG-MCOSZDOESA-N. The full InChI is InChI=1S/C19H21NO2/c1-18(2)13-10-15(18)19(3)16(11-13)20-14(17(21)22-19)9-12-7-5-4-6-8-12/h4-9,13,15H,10-11H2,1-3H3/b14-9-/t13-,15-,19-/m1/s1.
What are the key properties of (1R,2R,5Z,9R)-5-benzylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one?
(1R,2R,5Z,9R)-5-benzylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one has a molecular weight of 295.38 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5Z,9R)-5-benzylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one is sourced from PubChem (CID 10902514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).