(1R,2S,6S,7R)-4-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C19H16FN3O2 — CID 98221677

IUPAC(1R,2S,6S,7R)-4-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccn(Cc3ccc(F)cc3)n1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C19H16FN3O2/c20-14-5-1-11(2-6-14)10-22-8-7-15(21-22)23-18(24)16-12-3-4-13(9-12)17(16)19(23)25/h1-8,12-13,16-17H,9-10H2/t12-,13-,16-,17-/m0/s1
InChIKeyBWXXZOWKFHTXEC-PYTWLRIVSA-N
MW337.35 g/mol
LogP2.38
Rot. Bonds3

About (1R,2S,6S,7R)-4-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7R)-4-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98221677) has the molecular formula C19H16FN3O2 and a molecular weight of 337.35 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98221677
Molecular FormulaC19H16FN3O2
Molecular Weight337.35 g/mol
Exact Mass337.12
IUPAC Name(1R,2S,6S,7R)-4-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1ccn(Cc3ccc(F)cc3)n1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C19H16FN3O2/c20-14-5-1-11(2-6-14)10-22-8-7-15(21-22)23-18(24)16-12-3-4-13(9-12)17(16)19(23)25/h1-8,12-13,16-17H,9-10H2/t12-,13-,16-,17-/m0/s1
InChIKeyBWXXZOWKFHTXEC-PYTWLRIVSA-N
XLogP2.38
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-fluorophenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5233989
(3aS,4R,7S,7aR)-2-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 51428256
(1S,2R,6S,7R)-4-[[4-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722034
(1R,2R,6S,7R)-4-[[4-[[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98096748
4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 118013488
(1R,2R,6R,7R)-4-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98422285
(1S,2R,6S,7R)-4-[6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99721305
(3aR,4R,7R,7aR)-2-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98333192
(1R,2R,6R,7R)-4-(2-chloro-4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98477082
(1R,2S,6R,7S)-4-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 51505726
N-cyclopropyl-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 98511802
N-cyclopropyl-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 98886415

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98221677) is (1R,2S,6S,7R)-4-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1ccn(Cc3ccc(F)cc3)n1)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6S,7R)-4-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is BWXXZOWKFHTXEC-PYTWLRIVSA-N. The full InChI is InChI=1S/C19H16FN3O2/c20-14-5-1-11(2-6-14)10-22-8-7-15(21-22)23-18(24)16-12-3-4-13(9-12)17(16)19(23)25/h1-8,12-13,16-17H,9-10H2/t12-,13-,16-,17-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 337.35 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98221677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).