(1S,2R,6R,7S)-4-(4-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C16H14INO2 — CID 99724205

IUPAC(1S,2R,6R,7S)-4-(4-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccc(I)cc1)[C@@H]1C=C[C@@H]2CC1
InChIInChI=1S/C16H14INO2/c17-11-5-7-12(8-6-11)18-15(19)13-9-1-2-10(4-3-9)14(13)16(18)20/h1-2,5-10,13-14H,3-4H2/t9-,10-,13-,14-/m1/s1
InChIKeyBNGSBGUINYKDPI-DMTCVQMQSA-N
MW379.20 g/mol
LogP2.99
Rot. Bonds1

About (1S,2R,6R,7S)-4-(4-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1S,2R,6R,7S)-4-(4-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 99724205) has the molecular formula C16H14INO2 and a molecular weight of 379.20 g/mol. Its IUPAC name is (1S,2R,6R,7S)-4-(4-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S)-4-(4-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID99724205
Molecular FormulaC16H14INO2
Molecular Weight379.20 g/mol
Exact Mass379.01
IUPAC Name(1S,2R,6R,7S)-4-(4-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccc(I)cc1)[C@@H]1C=C[C@@H]2CC1
InChIInChI=1S/C16H14INO2/c17-11-5-7-12(8-6-11)18-15(19)13-9-1-2-10(4-3-9)14(13)16(18)20/h1-2,5-10,13-14H,3-4H2/t9-,10-,13-,14-/m1/s1
InChIKeyBNGSBGUINYKDPI-DMTCVQMQSA-N
XLogP2.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3601440
(1R,2R,6S,7R)-4-(3-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98081428
(1S,2R,6R,7S)-4-(4-acetylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99719477
4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid
CID 2859933
4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 6354010
4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 21174223
4-(4-propan-2-ylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2872644
(1R,2S,6R,7S)-4-(4-ethoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11880247
2-(4-iodophenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103979615
(3aR,4S,7R,7aS)-2-(4-iodophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1127481
(1R,2R,6R,7R)-4-(4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124723966
4-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4191707

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S)-4-(4-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6R,7S)-4-(4-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 99724205) is (1S,2R,6R,7S)-4-(4-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S)-4-(4-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S)-4-(4-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1[C@H]2[C@H](C(=O)N1c1ccc(I)cc1)[C@@H]1C=C[C@@H]2CC1.
What is the InChIKey of (1S,2R,6R,7S)-4-(4-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is BNGSBGUINYKDPI-DMTCVQMQSA-N. The full InChI is InChI=1S/C16H14INO2/c17-11-5-7-12(8-6-11)18-15(19)13-9-1-2-10(4-3-9)14(13)16(18)20/h1-2,5-10,13-14H,3-4H2/t9-,10-,13-,14-/m1/s1.
What are the key properties of (1S,2R,6R,7S)-4-(4-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1S,2R,6R,7S)-4-(4-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 379.20 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S)-4-(4-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 99724205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).