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

C20H22FNO2 — CID 7456365

IUPAC(1R,2S,6R,7R)-4-(4-fluorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC(C)[C@@]12C=C[C@@](C)(CC1)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12
InChIInChI=1S/C20H22FNO2/c1-12(2)20-10-8-19(3,9-11-20)15-16(20)18(24)22(17(15)23)14-6-4-13(21)5-7-14/h4-8,10,12,15-16H,9,11H2,1-3H3/t15-,16+,19+,20-/m1/s1
InChIKeyDADWHLXIRCZAOA-GIYDNNGJSA-N
MW327.40 g/mol
LogP3.94
Rot. Bonds2

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

(1R,2S,6R,7R)-4-(4-fluorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 7456365) has the molecular formula C20H22FNO2 and a molecular weight of 327.40 g/mol. Its IUPAC name is (1R,2S,6R,7R)-4-(4-fluorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7R)-4-(4-fluorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID7456365
Molecular FormulaC20H22FNO2
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Name(1R,2S,6R,7R)-4-(4-fluorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC(C)[C@@]12C=C[C@@](C)(CC1)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12
InChIInChI=1S/C20H22FNO2/c1-12(2)20-10-8-19(3,9-11-20)15-16(20)18(24)22(17(15)23)14-6-4-13(21)5-7-14/h4-8,10,12,15-16H,9,11H2,1-3H3/t15-,16+,19+,20-/m1/s1
InChIKeyDADWHLXIRCZAOA-GIYDNNGJSA-N
XLogP3.94
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-4-(4-fluorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7R)-4-(4-fluorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 7456365) is (1R,2S,6R,7R)-4-(4-fluorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7R)-4-(4-fluorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7R)-4-(4-fluorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is CC(C)[C@@]12C=C[C@@](C)(CC1)[C@H]1C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12.
What is the InChIKey of (1R,2S,6R,7R)-4-(4-fluorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is DADWHLXIRCZAOA-GIYDNNGJSA-N. The full InChI is InChI=1S/C20H22FNO2/c1-12(2)20-10-8-19(3,9-11-20)15-16(20)18(24)22(17(15)23)14-6-4-13(21)5-7-14/h4-8,10,12,15-16H,9,11H2,1-3H3/t15-,16+,19+,20-/m1/s1.
What are the key properties of (1R,2S,6R,7R)-4-(4-fluorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,2S,6R,7R)-4-(4-fluorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 327.40 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R)-4-(4-fluorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 7456365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).