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

C22H21NO3 — CID 11881210

IUPAC(1R,2R,6S,7S)-4-[4-(3-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cccc(Oc2ccc(N3C(=O)[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)c1
InChIInChI=1S/C22H21NO3/c1-13-3-2-4-18(11-13)26-17-9-7-16(8-10-17)23-21(24)19-14-5-6-15(12-14)20(19)22(23)25/h2-4,7-11,14-15,19-20H,5-6,12H2,1H3/t14-,15+,19-,20+
InChIKeyKTIYWLNOCNYWMN-LOHFZDIYSA-N
MW347.41 g/mol
LogP4.32
Rot. Bonds3

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

(1R,2R,6S,7S)-4-[4-(3-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 11881210) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-[4-(3-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4-[4-(3-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID11881210
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name(1R,2R,6S,7S)-4-[4-(3-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cccc(Oc2ccc(N3C(=O)[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)c1
InChIInChI=1S/C22H21NO3/c1-13-3-2-4-18(11-13)26-17-9-7-16(8-10-17)23-21(24)19-14-5-6-15(12-14)20(19)22(23)25/h2-4,7-11,14-15,19-20H,5-6,12H2,1H3/t14-,15+,19-,20+
InChIKeyKTIYWLNOCNYWMN-LOHFZDIYSA-N
XLogP4.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.32
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

(1S,2R,6R,7S)-4-[4-(3,5-dimethylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98259406
(1S,2S,6S,7S)-4-[4-(3,5-dimethylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6593774
(1R,2S,6S,7S)-4-[4-(3-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6542328
(1R,2R,6S,7R,8S,10R)-4-[4-(3-methylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99735196
(1R,2R,6R,7R,8R,10S)-4-[4-(3-methylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99735198
(1R,2S,6S,7S,8S,10S)-4-[4-(3-methylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98131869
4-[4-(4-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 2939053
(3aR,5S,6S,7aR)-5,6-dibromo-2-[4-(3-methylphenoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98417067
4-[4-(4-tert-butylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 2933539
4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 633081
(3aS,4S,7aS)-4-methyl-2-[4-(3-methylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11881596
(3aS,4R,7aR)-4-methyl-2-[4-(3-methylphenoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11881597

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-[4-(3-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2R,6S,7S)-4-[4-(3-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 11881210) is (1R,2R,6S,7S)-4-[4-(3-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S)-4-[4-(3-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S)-4-[4-(3-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1cccc(Oc2ccc(N3C(=O)[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)c1.
What is the InChIKey of (1R,2R,6S,7S)-4-[4-(3-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is KTIYWLNOCNYWMN-LOHFZDIYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-13-3-2-4-18(11-13)26-17-9-7-16(8-10-17)23-21(24)19-14-5-6-15(12-14)20(19)22(23)25/h2-4,7-11,14-15,19-20H,5-6,12H2,1H3/t14-,15+,19-,20+.
What are the key properties of (1R,2R,6S,7S)-4-[4-(3-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2R,6S,7S)-4-[4-(3-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 347.41 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4-[4-(3-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 11881210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).