[(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

C22H27FN4O — CID 72894396

IUPAC[(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
SMILESO=C(c1n[nH]c2c1CCCC2)N1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C22H27FN4O/c23-17-8-5-15(6-9-17)11-26-12-16-7-10-18(14-26)27(13-16)22(28)21-19-3-1-2-4-20(19)24-25-21/h5-6,8-9,16,18H,1-4,7,10-14H2,(H,24,25)/t16-,18+/m0/s1
InChIKeyWAKYIOIGEOXOSA-FUHWJXTLSA-N
MW382.48 g/mol
LogP3.16
Rot. Bonds3

About [(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

[(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 (PubChem CID 72894396) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID72894396
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC Name[(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
SMILESO=C(c1n[nH]c2c1CCCC2)N1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C22H27FN4O/c23-17-8-5-15(6-9-17)11-26-12-16-7-10-18(14-26)27(13-16)22(28)21-19-3-1-2-4-20(19)24-25-21/h5-6,8-9,16,18H,1-4,7,10-14H2,(H,24,25)/t16-,18+/m0/s1
InChIKeyWAKYIOIGEOXOSA-FUHWJXTLSA-N
XLogP3.16
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 70759840
(5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72891438
methyl (1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 133123717
[3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 156604793
[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 72872581
1H-indazol-3-yl-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70762773
[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 72889602
pyrazin-2-yl-[(1S,5R)-6-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72910120
1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 72925384
1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(tetrazol-1-yl)ethanone
CID 72883513
5-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-methylpyrimidine-2,4-dione
CID 72908243
[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[6-(methoxymethyl)-2-pyridinyl]methanone
CID 72842216

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1n[nH]c2c1CCCC2)N1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2.
What is the InChIKey of [(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?
The InChIKey is WAKYIOIGEOXOSA-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H27FN4O/c23-17-8-5-15(6-9-17)11-26-12-16-7-10-18(14-26)27(13-16)22(28)21-19-3-1-2-4-20(19)24-25-21/h5-6,8-9,16,18H,1-4,7,10-14H2,(H,24,25)/t16-,18+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 382.48 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 72894396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).