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

C22H18BrNO3 — CID 27110061

IUPAC(1S,2S,6S,7R)-4-[4-[(4-bromophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc(OCc3ccc(Br)cc3)cc1)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C22H18BrNO3/c23-16-5-1-13(2-6-16)12-27-18-9-7-17(8-10-18)24-21(25)19-14-3-4-15(11-14)20(19)22(24)26/h1-10,14-15,19-20H,11-12H2/t14-,15+,19-,20-/m0/s1
InChIKeyDAPWZPUYFKRKIO-VZJWBNGJSA-N
MW424.29 g/mol
LogP4.34
Rot. Bonds4

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

(1S,2S,6S,7R)-4-[4-[(4-bromophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 27110061) has the molecular formula C22H18BrNO3 and a molecular weight of 424.29 g/mol. Its IUPAC name is (1S,2S,6S,7R)-4-[4-[(4-bromophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7R)-4-[4-[(4-bromophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID27110061
Molecular FormulaC22H18BrNO3
Molecular Weight424.29 g/mol
Exact Mass423.05
IUPAC Name(1S,2S,6S,7R)-4-[4-[(4-bromophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccc(OCc3ccc(Br)cc3)cc1)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C22H18BrNO3/c23-16-5-1-13(2-6-16)12-27-18-9-7-17(8-10-18)24-21(25)19-14-3-4-15(11-14)20(19)22(24)26/h1-10,14-15,19-20H,11-12H2/t14-,15+,19-,20-/m0/s1
InChIKeyDAPWZPUYFKRKIO-VZJWBNGJSA-N
XLogP4.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.29
LogP ≤ 54.34
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

(1S,2R,6S,7R)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51710985
(1R,2S,6S,7S)-4-[4-[(4-nitrophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27110076
methyl 4-[[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate
CID 98105283
(1R,2S,6S,7S)-4-[4-[[4-(4-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 27110068
phenyl 4-[[4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate
CID 51710970
phenyl 4-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]benzoate
CID 124722990
(1S,2R,6R,7S)-4-(4-butoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 162821075
(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
ethyl (2S)-2-[4-[[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]phenyl]-2-phenylacetate
CID 27276579
(1R,2S,6R,7S)-4-[4-[[4-(2-chloro-6-nitrophenoxy)phenyl]methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51665667
(1S,2S,6S,7S)-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306216
ethyl 5-[[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]methyl]furan-2-carboxylate
CID 98213487

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R)-4-[4-[(4-bromophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6S,7R)-4-[4-[(4-bromophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 27110061) is (1S,2S,6S,7R)-4-[4-[(4-bromophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7R)-4-[4-[(4-bromophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6S,7R)-4-[4-[(4-bromophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(OCc3ccc(Br)cc3)cc1)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2S,6S,7R)-4-[4-[(4-bromophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is DAPWZPUYFKRKIO-VZJWBNGJSA-N. The full InChI is InChI=1S/C22H18BrNO3/c23-16-5-1-13(2-6-16)12-27-18-9-7-17(8-10-18)24-21(25)19-14-3-4-15(11-14)20(19)22(24)26/h1-10,14-15,19-20H,11-12H2/t14-,15+,19-,20-/m0/s1.
What are the key properties of (1S,2S,6S,7R)-4-[4-[(4-bromophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2S,6S,7R)-4-[4-[(4-bromophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 424.29 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R)-4-[4-[(4-bromophenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 27110061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).