(1R,2R,6R,7R)-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C22H19NO3 — CID 124717259

IUPAC(1R,2R,6R,7R)-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(Oc2ccc(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)cc1
InChIInChI=1S/C22H19NO3/c1-13-2-8-17(9-3-13)26-18-10-6-16(7-11-18)23-21(24)19-14-4-5-15(12-14)20(19)22(23)25/h2-11,14-15,19-20H,12H2,1H3/t14-,15-,19+,20+/m0/s1
InChIKeyWHSLRMIXNXZNST-IQGAEYHTSA-N
MW345.40 g/mol
LogP4.10
Rot. Bonds3

About (1R,2R,6R,7R)-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6R,7R)-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 124717259) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID124717259
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name(1R,2R,6R,7R)-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(Oc2ccc(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)cc1
InChIInChI=1S/C22H19NO3/c1-13-2-8-17(9-3-13)26-18-10-6-16(7-11-18)23-21(24)19-14-4-5-15(12-14)20(19)22(23)25/h2-11,14-15,19-20H,12H2,1H3/t14-,15-,19+,20+/m0/s1
InChIKeyWHSLRMIXNXZNST-IQGAEYHTSA-N
XLogP4.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6R,7R)-4-[4-[4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98117340
(1R,2S,6R,7S)-4-[4-(3,5-dimethylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7298113
(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,2S,6S,7R)-4-(4-phenoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98119270
(1R,2S,6S,7S)-4-[4-(3,4-dimethylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6554471
4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]benzamide
CID 98234441
4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]benzamide
CID 98258745
(1R,2R,6R,7R)-4-[4-[4-[2-[4-[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124713875
(1R,2S,6R,7R)-4-[4-[4-[4-[4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99651444
(4-methylphenyl) 4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98330293
(1S,2S,6S,7S)-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306216
4-(4-naphthalen-2-yloxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2883045

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6R,7R)-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 124717259) is (1R,2R,6R,7R)-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R)-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R)-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1ccc(Oc2ccc(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)cc1.
What is the InChIKey of (1R,2R,6R,7R)-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is WHSLRMIXNXZNST-IQGAEYHTSA-N. The full InChI is InChI=1S/C22H19NO3/c1-13-2-8-17(9-3-13)26-18-10-6-16(7-11-18)23-21(24)19-14-4-5-15(12-14)20(19)22(23)25/h2-11,14-15,19-20H,12H2,1H3/t14-,15-,19+,20+/m0/s1.
What are the key properties of (1R,2R,6R,7R)-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6R,7R)-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 345.40 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 124717259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).