[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone

C21H26FN3O — CID 70757953

IUPAC[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone
SMILESCc1c(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3)[nH]c2ccc(F)cc12
InChIInChI=1S/C21H26FN3O/c1-13-18-8-16(22)5-7-19(18)23-20(13)21(26)25-11-15-4-6-17(12-25)24(10-15)9-14-2-3-14/h5,7-8,14-15,17,23H,2-4,6,9-12H2,1H3/t15-,17-/m1/s1
InChIKeyKAMGAISOEFUWHN-NVXWUHKLSA-N
MW355.46 g/mol
LogP3.56
Rot. Bonds3

About [(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone

[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone (PubChem CID 70757953) has the molecular formula C21H26FN3O and a molecular weight of 355.46 g/mol. Its IUPAC name is [(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone
PubChem CID70757953
Molecular FormulaC21H26FN3O
Molecular Weight355.46 g/mol
Exact Mass355.21
IUPAC Name[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone
SMILESCc1c(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3)[nH]c2ccc(F)cc12
InChIInChI=1S/C21H26FN3O/c1-13-18-8-16(22)5-7-19(18)23-20(13)21(26)25-11-15-4-6-17(12-25)24(10-15)9-14-2-3-14/h5,7-8,14-15,17,23H,2-4,6,9-12H2,1H3/t15-,17-/m1/s1
InChIKeyKAMGAISOEFUWHN-NVXWUHKLSA-N
XLogP3.56
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(1R,5R)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72903638
6-fluoro-4-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-2-one
CID 70705153
(5-fluoro-3-methyl-1H-indol-2-yl)-piperidin-1-ylmethanone
CID 113204518
(8aS)-7-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 126453991
[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone
CID 95829854
(2,3-dimethyl-1H-indol-5-yl)-[(1R,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 70734852
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3,4-difluorophenyl)methanone
CID 72898811
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3,5-dimethylphenyl)methanone
CID 70758888
[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-thiophen-3-ylmethanone
CID 133134617
5-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methylpyridin-2-one
CID 133131912
[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-naphthalen-1-ylmethanone
CID 133109725
(3,5-dimethyl-1H-indol-2-yl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 84578683

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone?
The IUPAC name of [(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone (CID 70757953) is [(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone.
What is the SMILES notation for [(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone?
The canonical SMILES for [(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone is Cc1c(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3)[nH]c2ccc(F)cc12.
What is the InChIKey of [(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone?
The InChIKey is KAMGAISOEFUWHN-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H26FN3O/c1-13-18-8-16(22)5-7-19(18)23-20(13)21(26)25-11-15-4-6-17(12-25)24(10-15)9-14-2-3-14/h5,7-8,14-15,17,23H,2-4,6,9-12H2,1H3/t15-,17-/m1/s1.
What are the key properties of [(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone?
[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone has a molecular weight of 355.46 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone is sourced from PubChem (CID 70757953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).