(2R,6S)-4-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C19H18N2O4 — CID 142165611

IUPAC(2R,6S)-4-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCOc1cc(N2C(=O)[C@@H]3C4CCC(C4)[C@@H]3C2=O)ccc1-c1cnco1
InChIInChI=1S/C19H18N2O4/c1-24-14-7-12(4-5-13(14)15-8-20-9-25-15)21-18(22)16-10-2-3-11(6-10)17(16)19(21)23/h4-5,7-11,16-17H,2-3,6H2,1H3/t10?,11?,16-,17+
InChIKeyVLTILVNANOEELL-HEHVEWEESA-N
MW338.36 g/mol
LogP2.89
Rot. Bonds3

About (2R,6S)-4-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(2R,6S)-4-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 142165611) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (2R,6S)-4-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(2R,6S)-4-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID142165611
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(2R,6S)-4-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCOc1cc(N2C(=O)[C@@H]3C4CCC(C4)[C@@H]3C2=O)ccc1-c1cnco1
InChIInChI=1S/C19H18N2O4/c1-24-14-7-12(4-5-13(14)15-8-20-9-25-15)21-18(22)16-10-2-3-11(6-10)17(16)19(21)23/h4-5,7-11,16-17H,2-3,6H2,1H3/t10?,11?,16-,17+
InChIKeyVLTILVNANOEELL-HEHVEWEESA-N
XLogP2.89
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (2R,6S)-4-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 142165611) is (2R,6S)-4-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (2R,6S)-4-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (2R,6S)-4-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is COc1cc(N2C(=O)[C@@H]3C4CCC(C4)[C@@H]3C2=O)ccc1-c1cnco1.
What is the InChIKey of (2R,6S)-4-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is VLTILVNANOEELL-HEHVEWEESA-N. The full InChI is InChI=1S/C19H18N2O4/c1-24-14-7-12(4-5-13(14)15-8-20-9-25-15)21-18(22)16-10-2-3-11(6-10)17(16)19(21)23/h4-5,7-11,16-17H,2-3,6H2,1H3/t10?,11?,16-,17+.
What are the key properties of (2R,6S)-4-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(2R,6S)-4-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 338.36 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 142165611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).