1-[7-hydroxy-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one

C16H20INO2 — CID 68927391

IUPAC1-[7-hydroxy-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)C1C(c2ccc(I)cc2)CC2CC(O)C1N2
InChIInChI=1S/C16H20INO2/c1-2-13(19)15-12(9-3-5-10(17)6-4-9)7-11-8-14(20)16(15)18-11/h3-6,11-12,14-16,18,20H,2,7-8H2,1H3
InChIKeySNCMFSLKNFKYJX-UHFFFAOYSA-N
MW385.25 g/mol
LogP2.47
Rot. Bonds3

About 1-[7-hydroxy-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one

1-[7-hydroxy-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (PubChem CID 68927391) has the molecular formula C16H20INO2 and a molecular weight of 385.25 g/mol. Its IUPAC name is 1-[7-hydroxy-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[7-hydroxy-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
PubChem CID68927391
Molecular FormulaC16H20INO2
Molecular Weight385.25 g/mol
Exact Mass385.05
IUPAC Name1-[7-hydroxy-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
SMILESCCC(=O)C1C(c2ccc(I)cc2)CC2CC(O)C1N2
InChIInChI=1S/C16H20INO2/c1-2-13(19)15-12(9-3-5-10(17)6-4-9)7-11-8-14(20)16(15)18-11/h3-6,11-12,14-16,18,20H,2,7-8H2,1H3
InChIKeySNCMFSLKNFKYJX-UHFFFAOYSA-N
XLogP2.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2S,3S)-7-hydroxy-3-(4-iodophenyl)-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68930588
1-[3-(4-ethynylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 19366468
1-[(1R,2S,3S,5R)-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 124524868
1-[(1R,2S,3S)-3-(4-but-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 70300233
methyl (2S)-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 14930271
(3R,4S,5S)-3-(3,4-dichlorophenyl)-4-(C-ethyl-N-methoxycarbonimidoyl)-8-azabicyclo[3.2.1]octan-6-ol
CID 87680125
(3S,4S,5S)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-6-ol
CID 87680937
1-[(1R,2S,3R)-3-(4-fluorophenyl)-7-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68931182
1-[(1R,2S,3S)-3-(4-fluorophenyl)-7-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68929156
1-[(1R,2S,3S,5S)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 10493966
(3R,4S,5R)-4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]octan-6-ol
CID 87682491
1-[(3R,4S)-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one
CID 67020292

Frequently Asked Questions

What is the IUPAC name of 1-[7-hydroxy-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The IUPAC name of 1-[7-hydroxy-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one (CID 68927391) is 1-[7-hydroxy-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one.
What is the SMILES notation for 1-[7-hydroxy-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The canonical SMILES for 1-[7-hydroxy-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is CCC(=O)C1C(c2ccc(I)cc2)CC2CC(O)C1N2.
What is the InChIKey of 1-[7-hydroxy-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
The InChIKey is SNCMFSLKNFKYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20INO2/c1-2-13(19)15-12(9-3-5-10(17)6-4-9)7-11-8-14(20)16(15)18-11/h3-6,11-12,14-16,18,20H,2,7-8H2,1H3.
What are the key properties of 1-[7-hydroxy-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one?
1-[7-hydroxy-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one has a molecular weight of 385.25 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-hydroxy-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one is sourced from PubChem (CID 68927391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).