(1S,2R,5S,8R)-5-benzyl-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one

C19H23NO2 — CID 51013573

IUPAC(1S,2R,5S,8R)-5-benzyl-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H]1OC(=O)[C@H](Cc3ccccc3)N=C21
InChIInChI=1S/C19H23NO2/c1-18(2)13-9-10-19(18,3)16-15(13)20-14(17(21)22-16)11-12-7-5-4-6-8-12/h4-8,13-14,16H,9-11H2,1-3H3/t13-,14-,16-,19+/m0/s1
InChIKeyIIKJGKSNAIFONH-IWKLRQMXSA-N
MW297.40 g/mol
LogP3.42
Rot. Bonds2

About (1S,2R,5S,8R)-5-benzyl-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one

(1S,2R,5S,8R)-5-benzyl-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one (PubChem CID 51013573) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is (1S,2R,5S,8R)-5-benzyl-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one.

Molecular Properties

Compound Name(1S,2R,5S,8R)-5-benzyl-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one
PubChem CID51013573
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name(1S,2R,5S,8R)-5-benzyl-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H]1OC(=O)[C@H](Cc3ccccc3)N=C21
InChIInChI=1S/C19H23NO2/c1-18(2)13-9-10-19(18,3)16-15(13)20-14(17(21)22-16)11-12-7-5-4-6-8-12/h4-8,13-14,16H,9-11H2,1-3H3/t13-,14-,16-,19+/m0/s1
InChIKeyIIKJGKSNAIFONH-IWKLRQMXSA-N
XLogP3.42
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,8R)-5-benzyl-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one?
The IUPAC name of (1S,2R,5S,8R)-5-benzyl-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one (CID 51013573) is (1S,2R,5S,8R)-5-benzyl-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one.
What is the SMILES notation for (1S,2R,5S,8R)-5-benzyl-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one?
The canonical SMILES for (1S,2R,5S,8R)-5-benzyl-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one is CC1(C)[C@H]2CC[C@]1(C)[C@H]1OC(=O)[C@H](Cc3ccccc3)N=C21.
What is the InChIKey of (1S,2R,5S,8R)-5-benzyl-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one?
The InChIKey is IIKJGKSNAIFONH-IWKLRQMXSA-N. The full InChI is InChI=1S/C19H23NO2/c1-18(2)13-9-10-19(18,3)16-15(13)20-14(17(21)22-16)11-12-7-5-4-6-8-12/h4-8,13-14,16H,9-11H2,1-3H3/t13-,14-,16-,19+/m0/s1.
What are the key properties of (1S,2R,5S,8R)-5-benzyl-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one?
(1S,2R,5S,8R)-5-benzyl-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one has a molecular weight of 297.40 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,8R)-5-benzyl-1,11,11-trimethyl-3-oxa-6-azatricyclo[6.2.1.02,7]undec-6-en-4-one is sourced from PubChem (CID 51013573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).