(1R,2S,6R,7R)-4-(4-naphthalen-1-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C25H21NO3 — CID 19181190

IUPAC(1R,2S,6R,7R)-4-(4-naphthalen-1-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3CC[C@H](C3)[C@@H]2C(=O)N1c1ccc(Oc2cccc3ccccc23)cc1
InChIInChI=1S/C25H21NO3/c27-24-22-16-8-9-17(14-16)23(22)25(28)26(24)18-10-12-19(13-11-18)29-21-7-3-5-15-4-1-2-6-20(15)21/h1-7,10-13,16-17,22-23H,8-9,14H2/t16-,17-,22-,23+/m1/s1
InChIKeyDXWNEBLAIMZSMI-UOGRCSNTSA-N
MW383.45 g/mol
LogP5.17
Rot. Bonds3

About (1R,2S,6R,7R)-4-(4-naphthalen-1-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2S,6R,7R)-4-(4-naphthalen-1-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 19181190) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-(4-naphthalen-1-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R)-4-(4-naphthalen-1-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID19181190
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name(1R,2S,6R,7R)-4-(4-naphthalen-1-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@@H]3CC[C@H](C3)[C@@H]2C(=O)N1c1ccc(Oc2cccc3ccccc23)cc1
InChIInChI=1S/C25H21NO3/c27-24-22-16-8-9-17(14-16)23(22)25(28)26(24)18-10-12-19(13-11-18)29-21-7-3-5-15-4-1-2-6-20(15)21/h1-7,10-13,16-17,22-23H,8-9,14H2/t16-,17-,22-,23+/m1/s1
InChIKeyDXWNEBLAIMZSMI-UOGRCSNTSA-N
XLogP5.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-4-(4-naphthalen-1-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6R,7R)-4-(4-naphthalen-1-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 19181190) is (1R,2S,6R,7R)-4-(4-naphthalen-1-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R)-4-(4-naphthalen-1-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R)-4-(4-naphthalen-1-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@@H]2[C@@H]3CC[C@H](C3)[C@@H]2C(=O)N1c1ccc(Oc2cccc3ccccc23)cc1.
What is the InChIKey of (1R,2S,6R,7R)-4-(4-naphthalen-1-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is DXWNEBLAIMZSMI-UOGRCSNTSA-N. The full InChI is InChI=1S/C25H21NO3/c27-24-22-16-8-9-17(14-16)23(22)25(28)26(24)18-10-12-19(13-11-18)29-21-7-3-5-15-4-1-2-6-20(15)21/h1-7,10-13,16-17,22-23H,8-9,14H2/t16-,17-,22-,23+/m1/s1.
What are the key properties of (1R,2S,6R,7R)-4-(4-naphthalen-1-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6R,7R)-4-(4-naphthalen-1-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 383.45 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R)-4-(4-naphthalen-1-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 19181190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).