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

C24H18BrNO3 — CID 126842611

IUPAC(1S,2R,6S,7R)-4-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(/C=C/c1cccc(Br)c1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C24H18BrNO3/c25-18-3-1-2-14(12-18)4-11-20(27)15-7-9-19(10-8-15)26-23(28)21-16-5-6-17(13-16)22(21)24(26)29/h1-12,16-17,21-22H,13H2/b11-4+/t16-,17+,21-,22+
InChIKeyRNZTWZVDZFHMSV-ZRUQSULASA-N
MW448.32 g/mol
LogP4.66
Rot. Bonds4

About (1S,2R,6S,7R)-4-[4-[(E)-3-(3-bromophenyl)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-(3-bromophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126842611) has the molecular formula C24H18BrNO3 and a molecular weight of 448.32 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-[4-[(E)-3-(3-bromophenyl)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-(3-bromophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID126842611
Molecular FormulaC24H18BrNO3
Molecular Weight448.32 g/mol
Exact Mass447.05
IUPAC Name(1S,2R,6S,7R)-4-[4-[(E)-3-(3-bromophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C(/C=C/c1cccc(Br)c1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIInChI=1S/C24H18BrNO3/c25-18-3-1-2-14(12-18)4-11-20(27)15-7-9-19(10-8-15)26-23(28)21-16-5-6-17(13-16)22(21)24(26)29/h1-12,16-17,21-22H,13H2/b11-4+/t16-,17+,21-,22+
InChIKeyRNZTWZVDZFHMSV-ZRUQSULASA-N
XLogP4.66
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 54.66
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-(3-bromophenyl)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-(3-bromophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126842611) is (1S,2R,6S,7R)-4-[4-[(E)-3-(3-bromophenyl)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-(3-bromophenyl)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-(3-bromophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C(/C=C/c1cccc(Br)c1)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-(3-bromophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is RNZTWZVDZFHMSV-ZRUQSULASA-N. The full InChI is InChI=1S/C24H18BrNO3/c25-18-3-1-2-14(12-18)4-11-20(27)15-7-9-19(10-8-15)26-23(28)21-16-5-6-17(13-16)22(21)24(26)29/h1-12,16-17,21-22H,13H2/b11-4+/t16-,17+,21-,22+.
What are the key properties of (1S,2R,6S,7R)-4-[4-[(E)-3-(3-bromophenyl)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-(3-bromophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 448.32 g/mol, XLogP of 4.66, 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-(3-bromophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126842611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).