[(1S,2S,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone

C19H17NO — CID 102003805

IUPAC[(1S,2S,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)[C@@H]1[C@@H](c2ccccc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C19H17NO/c21-19(16-8-4-5-11-20-16)18-15-10-9-14(12-15)17(18)13-6-2-1-3-7-13/h1-11,14-15,17-18H,12H2/t14-,15+,17-,18-/m0/s1
InChIKeyITLBWWBLBQJKTH-MVJTYMMSSA-N
MW275.35 g/mol
LogP3.87
Rot. Bonds3

About [(1S,2S,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone

[(1S,2S,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone (PubChem CID 102003805) has the molecular formula C19H17NO and a molecular weight of 275.35 g/mol. Its IUPAC name is [(1S,2S,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(1S,2S,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone
PubChem CID102003805
Molecular FormulaC19H17NO
Molecular Weight275.35 g/mol
Exact Mass275.13
IUPAC Name[(1S,2S,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)[C@@H]1[C@@H](c2ccccc2)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C19H17NO/c21-19(16-8-4-5-11-20-16)18-15-10-9-14(12-15)17(18)13-6-2-1-3-7-13/h1-11,14-15,17-18H,12H2/t14-,15+,17-,18-/m0/s1
InChIKeyITLBWWBLBQJKTH-MVJTYMMSSA-N
XLogP3.87
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,3R,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone
CID 102003806
[(1S,2S,3S,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone
CID 102003803
sodium [4-[(1S,2S,3S,4R)-3-(pyridine-2-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]phenyl]methanesulfonate
CID 101039252
sodium [4-[(1R,2R,3R,4S)-3-(pyridine-2-carbonyl)-2-bicyclo[2.2.1]hept-5-enyl]phenyl]methanesulfonate
CID 101039255
[(1R,2R,3R,4S)-3-[4-[[bis(3-bromopropyl)amino]methyl]phenyl]-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone
CID 101039251
phenyl-[(1R,2R,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]methanone
CID 99951737
[(1R,2S)-2-phenylcyclopropyl]-pyridin-2-ylmethanone
CID 1471621
2,2,2-trifluoro-1-[(1R,2S,3S,4S)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 101128587
benzyl (1S,2R,3R,4R)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11055843
dipyridin-2-yl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 67291878
(1S,2R,3R,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1235930
(1S,2R,3S,4R)-3-(pyridin-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51017090

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone?
The IUPAC name of [(1S,2S,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone (CID 102003805) is [(1S,2S,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(1S,2S,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone?
The canonical SMILES for [(1S,2S,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone is O=C(c1ccccn1)[C@@H]1[C@@H](c2ccccc2)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of [(1S,2S,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone?
The InChIKey is ITLBWWBLBQJKTH-MVJTYMMSSA-N. The full InChI is InChI=1S/C19H17NO/c21-19(16-8-4-5-11-20-16)18-15-10-9-14(12-15)17(18)13-6-2-1-3-7-13/h1-11,14-15,17-18H,12H2/t14-,15+,17-,18-/m0/s1.
What are the key properties of [(1S,2S,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone?
[(1S,2S,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone has a molecular weight of 275.35 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R)-3-phenyl-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone is sourced from PubChem (CID 102003805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).