(1R,5R)-3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

C21H28FN3O — CID 98137306

IUPAC(1R,5R)-3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCCn1ncc(CN2[C@@H]3CC[C@@H]2CC(O)(c2ccccc2F)C3)c1C
InChIInChI=1S/C21H28FN3O/c1-3-10-25-15(2)16(13-23-25)14-24-17-8-9-18(24)12-21(26,11-17)19-6-4-5-7-20(19)22/h4-7,13,17-18,26H,3,8-12,14H2,1-2H3/t17-,18-/m1/s1
InChIKeyGTRXGQLSHLSBRV-QZTJIDSGSA-N
MW357.47 g/mol
LogP3.76
Rot. Bonds5

About (1R,5R)-3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

(1R,5R)-3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 98137306) has the molecular formula C21H28FN3O and a molecular weight of 357.47 g/mol. Its IUPAC name is (1R,5R)-3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5R)-3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID98137306
Molecular FormulaC21H28FN3O
Molecular Weight357.47 g/mol
Exact Mass357.22
IUPAC Name(1R,5R)-3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCCn1ncc(CN2[C@@H]3CC[C@@H]2CC(O)(c2ccccc2F)C3)c1C
InChIInChI=1S/C21H28FN3O/c1-3-10-25-15(2)16(13-23-25)14-24-17-8-9-18(24)12-21(26,11-17)19-6-4-5-7-20(19)22/h4-7,13,17-18,26H,3,8-12,14H2,1-2H3/t17-,18-/m1/s1
InChIKeyGTRXGQLSHLSBRV-QZTJIDSGSA-N
XLogP3.76
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methoxyphenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 46955311
8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171700623
(1R,5S)-3-(2-fluorophenyl)-8-[(2-methoxy-3-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 51501822
8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46966276
3-(2-fluorophenyl)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol
CID 3836304
(1R,5S)-8-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 51504206
(1R,5S)-8-[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 92572436
(1R,5S)-3-(2-fluorophenyl)-8-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 51504229
8-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671388
(1R,5S)-3-phenyl-8-propyl-8-azabicyclo[3.2.1]octan-3-ol
CID 51893359
(1R,5S)-8-[4-(diethylamino)-6-methylpyrimidin-2-yl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 11904227
N-(2-fluorophenyl)-3-[1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-yl]propanamide
CID 45224423

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5R)-3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 98137306) is (1R,5R)-3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,5R)-3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5R)-3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is CCCn1ncc(CN2[C@@H]3CC[C@@H]2CC(O)(c2ccccc2F)C3)c1C.
What is the InChIKey of (1R,5R)-3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is GTRXGQLSHLSBRV-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H28FN3O/c1-3-10-25-15(2)16(13-23-25)14-24-17-8-9-18(24)12-21(26,11-17)19-6-4-5-7-20(19)22/h4-7,13,17-18,26H,3,8-12,14H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of (1R,5R)-3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5R)-3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 357.47 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-(2-fluorophenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 98137306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).