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

C22H19NO4 — CID 1308491

IUPAC(1R,2R,6S,7S)-4-[4-(2-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccccc1Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C22H19NO4/c1-26-17-4-2-3-5-18(17)27-16-10-8-15(9-11-16)23-21(24)19-13-6-7-14(12-13)20(19)22(23)25/h2-11,13-14,19-20H,12H2,1H3/t13-,14+,19+,20-
InChIKeyMMJHDDKOBOOKQH-GOFCXKROSA-N
MW361.40 g/mol
LogP3.80
Rot. Bonds4

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

(1R,2R,6S,7S)-4-[4-(2-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 1308491) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-[4-(2-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4-[4-(2-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID1308491
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Name(1R,2R,6S,7S)-4-[4-(2-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccccc1Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1
InChIInChI=1S/C22H19NO4/c1-26-17-4-2-3-5-18(17)27-16-10-8-15(9-11-16)23-21(24)19-13-6-7-14(12-13)20(19)22(23)25/h2-11,13-14,19-20H,12H2,1H3/t13-,14+,19+,20-
InChIKeyMMJHDDKOBOOKQH-GOFCXKROSA-N
XLogP3.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-[4-(2-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7S)-4-[4-(2-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 1308491) is (1R,2R,6S,7S)-4-[4-(2-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S)-4-[4-(2-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S)-4-[4-(2-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1ccccc1Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1.
What is the InChIKey of (1R,2R,6S,7S)-4-[4-(2-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is MMJHDDKOBOOKQH-GOFCXKROSA-N. The full InChI is InChI=1S/C22H19NO4/c1-26-17-4-2-3-5-18(17)27-16-10-8-15(9-11-16)23-21(24)19-13-6-7-14(12-13)20(19)22(23)25/h2-11,13-14,19-20H,12H2,1H3/t13-,14+,19+,20-.
What are the key properties of (1R,2R,6S,7S)-4-[4-(2-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7S)-4-[4-(2-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 361.40 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4-[4-(2-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 1308491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).