1-[(1S,4R,7S)-7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)ethanone

C18H22FNO2 — CID 98780280

IUPAC1-[(1S,4R,7S)-7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1C[C@H]2CC[C@H]1[C@H]2OCC1CC1
InChIInChI=1S/C18H22FNO2/c19-15-6-3-12(4-7-15)9-17(21)20-10-14-5-8-16(20)18(14)22-11-13-1-2-13/h3-4,6-7,13-14,16,18H,1-2,5,8-11H2/t14-,16+,18+/m1/s1
InChIKeyXIIGXDVADGDPIR-HFTRVMKXSA-N
MW303.38 g/mol
LogP2.78
Rot. Bonds5

About 1-[(1S,4R,7S)-7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)ethanone

1-[(1S,4R,7S)-7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 98780280) has the molecular formula C18H22FNO2 and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-[(1S,4R,7S)-7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(1S,4R,7S)-7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)ethanone
PubChem CID98780280
Molecular FormulaC18H22FNO2
Molecular Weight303.38 g/mol
Exact Mass303.16
IUPAC Name1-[(1S,4R,7S)-7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1C[C@H]2CC[C@H]1[C@H]2OCC1CC1
InChIInChI=1S/C18H22FNO2/c19-15-6-3-12(4-7-15)9-17(21)20-10-14-5-8-16(20)18(14)22-11-13-1-2-13/h3-4,6-7,13-14,16,18H,1-2,5,8-11H2/t14-,16+,18+/m1/s1
InChIKeyXIIGXDVADGDPIR-HFTRVMKXSA-N
XLogP2.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(1S,4R,7S)-7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 121197382
[7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylcyclohex-3-en-1-yl)methanone
CID 155875680
1-(2-cyclobutylpyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110871905
1-[(1S,2S,6S,7S)-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl]-2-phenylethanone
CID 125455519
1-(3-aminoazetidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 63753631
1-(3-aminopyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 62069201
2-(4-bromophenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]ethanone
CID 129356974
1-[(4aR,8aR)-6-[2-(4-fluorophenyl)acetyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(cyclohexen-1-yl)ethanone
CID 126466227
2-(4-fluorophenyl)-1-[(8R)-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone
CID 124792285
1-[2-(4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 16796004
1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
CID 155828290
1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 121022722

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R,7S)-7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[(1S,4R,7S)-7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)ethanone (CID 98780280) is 1-[(1S,4R,7S)-7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(1S,4R,7S)-7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[(1S,4R,7S)-7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)ethanone is O=C(Cc1ccc(F)cc1)N1C[C@H]2CC[C@H]1[C@H]2OCC1CC1.
What is the InChIKey of 1-[(1S,4R,7S)-7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is XIIGXDVADGDPIR-HFTRVMKXSA-N. The full InChI is InChI=1S/C18H22FNO2/c19-15-6-3-12(4-7-15)9-17(21)20-10-14-5-8-16(20)18(14)22-11-13-1-2-13/h3-4,6-7,13-14,16,18H,1-2,5,8-11H2/t14-,16+,18+/m1/s1.
What are the key properties of 1-[(1S,4R,7S)-7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)ethanone?
1-[(1S,4R,7S)-7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 303.38 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R,7S)-7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 98780280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).