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

C22H18FNO4 — CID 98193973

IUPAC[2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-fluorobenzoate
SMILESO=C(Oc1ccccc1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccccc1F
InChIInChI=1S/C22H18FNO4/c23-15-6-2-1-5-14(15)22(27)28-17-8-4-3-7-16(17)24-20(25)18-12-9-10-13(11-12)19(18)21(24)26/h1-8,12-13,18-19H,9-11H2/t12-,13-,18-,19+/m0/s1
InChIKeyMNIOAJBSHJVUGL-BIPCEHGGSA-N
MW379.39 g/mol
LogP3.58
Rot. Bonds3

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

[2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-fluorobenzoate (PubChem CID 98193973) has the molecular formula C22H18FNO4 and a molecular weight of 379.39 g/mol. Its IUPAC name is [2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-fluorobenzoate
PubChem CID98193973
Molecular FormulaC22H18FNO4
Molecular Weight379.39 g/mol
Exact Mass379.12
IUPAC Name[2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-fluorobenzoate
SMILESO=C(Oc1ccccc1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccccc1F
InChIInChI=1S/C22H18FNO4/c23-15-6-2-1-5-14(15)22(27)28-17-8-4-3-7-16(17)24-20(25)18-12-9-10-13(11-12)19(18)21(24)26/h1-8,12-13,18-19H,9-11H2/t12-,13-,18-,19+/m0/s1
InChIKeyMNIOAJBSHJVUGL-BIPCEHGGSA-N
XLogP3.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-fluorobenzoate
CID 6595695
[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-fluorobenzoate
CID 124715368
[2-[(3aR,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-fluorobenzoate
CID 7242094
(4-chlorophenyl) 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98279004
2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11863670
[2-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 2-chlorobenzoate
CID 124716181
(1R,2R,6S,7S)-4-[2-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11900462
phenyl 2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoyl]oxybenzoate
CID 2924857
phenyl 2-[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]oxybenzoate
CID 6595655
[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-chlorobenzoate
CID 11882192
(2-acetylphenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 2939057
[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-acetamidobenzenesulfonate
CID 6567466

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-fluorobenzoate?
The IUPAC name of [2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-fluorobenzoate (CID 98193973) is [2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-fluorobenzoate.
What is the SMILES notation for [2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-fluorobenzoate?
The canonical SMILES for [2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-fluorobenzoate is O=C(Oc1ccccc1N1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccccc1F.
What is the InChIKey of [2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-fluorobenzoate?
The InChIKey is MNIOAJBSHJVUGL-BIPCEHGGSA-N. The full InChI is InChI=1S/C22H18FNO4/c23-15-6-2-1-5-14(15)22(27)28-17-8-4-3-7-16(17)24-20(25)18-12-9-10-13(11-12)19(18)21(24)26/h1-8,12-13,18-19H,9-11H2/t12-,13-,18-,19+/m0/s1.
What are the key properties of [2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-fluorobenzoate?
[2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-fluorobenzoate has a molecular weight of 379.39 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-fluorobenzoate is sourced from PubChem (CID 98193973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).