[3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 2-fluorobenzoate

C22H16FNO4 — CID 7381724

IUPAC[3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 2-fluorobenzoate
SMILESO=C(Oc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)c1)c1ccccc1F
InChIInChI=1S/C22H16FNO4/c23-17-7-2-1-6-16(17)22(27)28-15-5-3-4-14(11-15)24-20(25)18-12-8-9-13(10-12)19(18)21(24)26/h1-9,11-13,18-19H,10H2/t12-,13+,18-,19+
InChIKeyLTYVIOCSFVPISY-QXUMQBBKSA-N
MW377.37 g/mol
LogP3.36
Rot. Bonds3

About [3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 2-fluorobenzoate

[3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 2-fluorobenzoate (PubChem CID 7381724) has the molecular formula C22H16FNO4 and a molecular weight of 377.37 g/mol. Its IUPAC name is [3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 2-fluorobenzoate
PubChem CID7381724
Molecular FormulaC22H16FNO4
Molecular Weight377.37 g/mol
Exact Mass377.11
IUPAC Name[3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 2-fluorobenzoate
SMILESO=C(Oc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)c1)c1ccccc1F
InChIInChI=1S/C22H16FNO4/c23-17-7-2-1-6-16(17)22(27)28-15-5-3-4-14(11-15)24-20(25)18-12-8-9-13(10-12)19(18)21(24)26/h1-9,11-13,18-19H,10H2/t12-,13+,18-,19+
InChIKeyLTYVIOCSFVPISY-QXUMQBBKSA-N
XLogP3.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 2-fluorobenzoate
CID 98124834
[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-fluorobenzoate
CID 2300920
[3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 98093031
[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 4-bromobenzoate
CID 6555001
4-[3-[3-[(6S)-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 129106811
[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] prop-2-enoate
CID 544448
[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] prop-2-enoate
CID 23306279
naphthalen-2-yl 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98151243
[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] propanoate
CID 6544618
[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-fluorobenzoate
CID 124715368
(1R,2S,6R,7S)-4-[3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99723273
(1R,2S,6S,7R)-4-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98118776

Frequently Asked Questions

What is the IUPAC name of [3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 2-fluorobenzoate?
The IUPAC name of [3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 2-fluorobenzoate (CID 7381724) is [3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 2-fluorobenzoate.
What is the SMILES notation for [3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 2-fluorobenzoate?
The canonical SMILES for [3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 2-fluorobenzoate is O=C(Oc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)c1)c1ccccc1F.
What is the InChIKey of [3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 2-fluorobenzoate?
The InChIKey is LTYVIOCSFVPISY-QXUMQBBKSA-N. The full InChI is InChI=1S/C22H16FNO4/c23-17-7-2-1-6-16(17)22(27)28-15-5-3-4-14(11-15)24-20(25)18-12-8-9-13(10-12)19(18)21(24)26/h1-9,11-13,18-19H,10H2/t12-,13+,18-,19+.
What are the key properties of [3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 2-fluorobenzoate?
[3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 2-fluorobenzoate has a molecular weight of 377.37 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 7381724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).