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

C22H21NO3 — CID 11870124

IUPAC(1S,2S,6R,7R)-4-(4-phenylmethoxyphenyl)-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(OCc2ccccc2)cc1
InChIInChI=1S/C22H21NO3/c24-21-19-15-6-7-16(12-15)20(19)22(25)23(21)17-8-10-18(11-9-17)26-13-14-4-2-1-3-5-14/h1-5,8-11,15-16,19-20H,6-7,12-13H2/t15-,16+,19-,20+
InChIKeyHOGVSPRDEKLFAH-NFQUHZNNSA-N
MW347.41 g/mol
LogP3.80
Rot. Bonds4

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

(1S,2S,6R,7R)-4-(4-phenylmethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 11870124) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is (1S,2S,6R,7R)-4-(4-phenylmethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R)-4-(4-phenylmethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID11870124
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name(1S,2S,6R,7R)-4-(4-phenylmethoxyphenyl)-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(OCc2ccccc2)cc1
InChIInChI=1S/C22H21NO3/c24-21-19-15-6-7-16(12-15)20(19)22(25)23(21)17-8-10-18(11-9-17)26-13-14-4-2-1-3-5-14/h1-5,8-11,15-16,19-20H,6-7,12-13H2/t15-,16+,19-,20+
InChIKeyHOGVSPRDEKLFAH-NFQUHZNNSA-N
XLogP3.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 548819
4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3446292
(3aS,5R,7aR)-5-methyl-2-(4-phenylmethoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124713322
(1R,2S,6R,7R)-4-(4-naphthalen-1-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 19181190
4-(4-naphthalen-1-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 2883056
(4-phenylmethoxyphenyl) 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
CID 3696891
N-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzamide
CID 2931769
[4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate
CID 2186179
[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate
CID 6593763
phenyl 4-[[4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate
CID 51710970
phenyl 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate
CID 124722990
4-(4-phenylmethoxyphenyl)morpholine-3,5-dione
CID 23821636

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-4-(4-phenylmethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2S,6R,7R)-4-(4-phenylmethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 11870124) is (1S,2S,6R,7R)-4-(4-phenylmethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7R)-4-(4-phenylmethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R)-4-(4-phenylmethoxyphenyl)-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(OCc2ccccc2)cc1.
What is the InChIKey of (1S,2S,6R,7R)-4-(4-phenylmethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is HOGVSPRDEKLFAH-NFQUHZNNSA-N. The full InChI is InChI=1S/C22H21NO3/c24-21-19-15-6-7-16(12-15)20(19)22(25)23(21)17-8-10-18(11-9-17)26-13-14-4-2-1-3-5-14/h1-5,8-11,15-16,19-20H,6-7,12-13H2/t15-,16+,19-,20+.
What are the key properties of (1S,2S,6R,7R)-4-(4-phenylmethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2S,6R,7R)-4-(4-phenylmethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 347.41 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-4-(4-phenylmethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 11870124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).