(1S,2R,6S,7R)-4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C22H17NO4 — CID 126842613

IUPAC(1S,2R,6S,7R)-4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(/C=C/c1ccco1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C22H17NO4/c24-18(10-9-17-2-1-11-27-17)13-5-7-16(8-6-13)23-21(25)19-14-3-4-15(12-14)20(19)22(23)26/h1-11,14-15,19-20H,12H2/b10-9+/t14-,15+,19-,20+
InChIKeyCDKJSYMMXXELTE-XMLDZNDQSA-N
MW359.38 g/mol
LogP3.49
Rot. Bonds4

About (1S,2R,6S,7R)-4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6S,7R)-4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126842613) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID126842613
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Name(1S,2R,6S,7R)-4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(/C=C/c1ccco1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C22H17NO4/c24-18(10-9-17-2-1-11-27-17)13-5-7-16(8-6-13)23-21(25)19-14-3-4-15(12-14)20(19)22(23)26/h1-11,14-15,19-20H,12H2/b10-9+/t14-,15+,19-,20+
InChIKeyCDKJSYMMXXELTE-XMLDZNDQSA-N
XLogP3.49
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126842613) is (1S,2R,6S,7R)-4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C(/C=C/c1ccco1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1.
What is the InChIKey of (1S,2R,6S,7R)-4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is CDKJSYMMXXELTE-XMLDZNDQSA-N. The full InChI is InChI=1S/C22H17NO4/c24-18(10-9-17-2-1-11-27-17)13-5-7-16(8-6-13)23-21(25)19-14-3-4-15(12-14)20(19)22(23)26/h1-11,14-15,19-20H,12H2/b10-9+/t14-,15+,19-,20+.
What are the key properties of (1S,2R,6S,7R)-4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6S,7R)-4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 359.38 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126842613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).