[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone

C20H22FN3O — CID 98067046

IUPAC[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCC2)N1[C@H]2CC[C@H]1CC(c1ccc(F)cc1)C2
InChIInChI=1S/C20H22FN3O/c21-14-6-4-12(5-7-14)13-10-15-8-9-16(11-13)24(15)20(25)19-17-2-1-3-18(17)22-23-19/h4-7,13,15-16H,1-3,8-11H2,(H,22,23)/t15-,16-/m0/s1
InChIKeyPSGYRZOIRKZIIN-HOTGVXAUSA-N
MW339.41 g/mol
LogP3.59
Rot. Bonds2

About [(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone

[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone (PubChem CID 98067046) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is [(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
PubChem CID98067046
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCC2)N1[C@H]2CC[C@H]1CC(c1ccc(F)cc1)C2
InChIInChI=1S/C20H22FN3O/c21-14-6-4-12(5-7-14)13-10-15-8-9-16(11-13)24(15)20(25)19-17-2-1-3-18(17)22-23-19/h4-7,13,15-16H,1-3,8-11H2,(H,22,23)/t15-,16-/m0/s1
InChIKeyPSGYRZOIRKZIIN-HOTGVXAUSA-N
XLogP3.59
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone with MolForge

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Related Compounds

(3,5-difluorophenyl)-[(1R,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98066971
(4,5-dichloro-1,2-thiazol-3-yl)-[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98066978
[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyridin-3-ylmethanone
CID 16674981
4-[(3R)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97202813
4-[(3S)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97202812
[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 72894396
[3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 110219458
(2,6-dimethylpiperidin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 110674214
(4-amino-3,5-dichlorophenyl)-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 75164100
[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 66996834
[(1S,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 45273886
(4-phenylazepan-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 77090678

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The IUPAC name of [(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone (CID 98067046) is [(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone.
What is the SMILES notation for [(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The canonical SMILES for [(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone is O=C(c1n[nH]c2c1CCC2)N1[C@H]2CC[C@H]1CC(c1ccc(F)cc1)C2.
What is the InChIKey of [(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The InChIKey is PSGYRZOIRKZIIN-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H22FN3O/c21-14-6-4-12(5-7-14)13-10-15-8-9-16(11-13)24(15)20(25)19-17-2-1-3-18(17)22-23-19/h4-7,13,15-16H,1-3,8-11H2,(H,22,23)/t15-,16-/m0/s1.
What are the key properties of [(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
[(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone has a molecular weight of 339.41 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone is sourced from PubChem (CID 98067046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).