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

C24H18ClNO3 — CID 126842609

IUPAC(1S,2R,6S,7R)-4-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(/C=C/c1ccccc1Cl)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C24H18ClNO3/c25-19-4-2-1-3-14(19)9-12-20(27)15-7-10-18(11-8-15)26-23(28)21-16-5-6-17(13-16)22(21)24(26)29/h1-12,16-17,21-22H,13H2/b12-9+/t16-,17+,21-,22+
InChIKeyMYULXWMEGXTXSL-RVSZZEMNSA-N
MW403.87 g/mol
LogP4.55
Rot. Bonds4

About (1S,2R,6S,7R)-4-[4-[(E)-3-(2-chlorophenyl)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-(2-chlorophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126842609) has the molecular formula C24H18ClNO3 and a molecular weight of 403.87 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-[4-[(E)-3-(2-chlorophenyl)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-(2-chlorophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID126842609
Molecular FormulaC24H18ClNO3
Molecular Weight403.87 g/mol
Exact Mass403.10
IUPAC Name(1S,2R,6S,7R)-4-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(/C=C/c1ccccc1Cl)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C24H18ClNO3/c25-19-4-2-1-3-14(19)9-12-20(27)15-7-10-18(11-8-15)26-23(28)21-16-5-6-17(13-16)22(21)24(26)29/h1-12,16-17,21-22H,13H2/b12-9+/t16-,17+,21-,22+
InChIKeyMYULXWMEGXTXSL-RVSZZEMNSA-N
XLogP4.55
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-chlorophenyl)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-(2-chlorophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126842609) is (1S,2R,6S,7R)-4-[4-[(E)-3-(2-chlorophenyl)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-(2-chlorophenyl)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-(2-chlorophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C(/C=C/c1ccccc1Cl)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-(2-chlorophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is MYULXWMEGXTXSL-RVSZZEMNSA-N. The full InChI is InChI=1S/C24H18ClNO3/c25-19-4-2-1-3-14(19)9-12-20(27)15-7-10-18(11-8-15)26-23(28)21-16-5-6-17(13-16)22(21)24(26)29/h1-12,16-17,21-22H,13H2/b12-9+/t16-,17+,21-,22+.
What are the key properties of (1S,2R,6S,7R)-4-[4-[(E)-3-(2-chlorophenyl)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-(2-chlorophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 403.87 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126842609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).