[5-[(2-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone

C21H25FN2O2 — CID 164595803

IUPAC[5-[(2-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone
SMILESCn1cc(C(=O)N2CCC3(CCOCC3)C2)cc1Cc1ccccc1F
InChIInChI=1S/C21H25FN2O2/c1-23-14-17(13-18(23)12-16-4-2-3-5-19(16)22)20(25)24-9-6-21(15-24)7-10-26-11-8-21/h2-5,13-14H,6-12,15H2,1H3
InChIKeySTZBUBFIGYARGX-UHFFFAOYSA-N
MW356.44 g/mol
LogP3.40
Rot. Bonds3

About [5-[(2-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone

[5-[(2-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone (PubChem CID 164595803) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is [5-[(2-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone.

Molecular Properties

Compound Name[5-[(2-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone
PubChem CID164595803
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name[5-[(2-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone
SMILESCn1cc(C(=O)N2CCC3(CCOCC3)C2)cc1Cc1ccccc1F
InChIInChI=1S/C21H25FN2O2/c1-23-14-17(13-18(23)12-16-4-2-3-5-19(16)22)20(25)24-9-6-21(15-24)7-10-26-11-8-21/h2-5,13-14H,6-12,15H2,1H3
InChIKeySTZBUBFIGYARGX-UHFFFAOYSA-N
XLogP3.40
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2-fluorobenzoyl)pyrrol-3-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone
CID 164595817
(2R)-2,4-dihydroxy-3,3-dimethyl-1-[1-methyl-4-(8-oxa-2-azaspiro[4.5]decane-2-carbonyl)pyrrol-2-yl]butan-1-one
CID 164595799
2-(2-fluorophenyl)-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)ethanone
CID 112534302
8-oxa-2-azaspiro[4.5]decan-2-yl-[2-[[(1S)-1-(2,4,6-trifluorophenyl)ethyl]amino]pyrimidin-5-yl]methanone
CID 170311691
8-oxa-2-azaspiro[4.5]decan-2-yl-[2-(1-phenylethylamino)pyrimidin-5-yl]methanone
CID 170310115
[(5R)-9-[(2-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-[2-(methylamino)-4-pyridinyl]methanone
CID 25373647
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
CID 155949071
1-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-methylpiperidine-4-carboxamide
CID 110090804
[4-[(2-fluorophenyl)methyl]oxan-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 155986729
(5S)-N-(2-ethylsulfonyl-4-fluorophenyl)-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 164633233
(3-aminophenyl)-(2-oxa-7-azaspiro[4.4]nonan-7-yl)methanone;hydrochloride
CID 119813649
(5-amino-2-methylphenyl)-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone;hydrochloride
CID 120638264

Frequently Asked Questions

What is the IUPAC name of [5-[(2-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone?
The IUPAC name of [5-[(2-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone (CID 164595803) is [5-[(2-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone.
What is the SMILES notation for [5-[(2-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone?
The canonical SMILES for [5-[(2-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone is Cn1cc(C(=O)N2CCC3(CCOCC3)C2)cc1Cc1ccccc1F.
What is the InChIKey of [5-[(2-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone?
The InChIKey is STZBUBFIGYARGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-23-14-17(13-18(23)12-16-4-2-3-5-19(16)22)20(25)24-9-6-21(15-24)7-10-26-11-8-21/h2-5,13-14H,6-12,15H2,1H3.
What are the key properties of [5-[(2-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone?
[5-[(2-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone has a molecular weight of 356.44 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-fluorophenyl)methyl]-1-methylpyrrol-3-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone is sourced from PubChem (CID 164595803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).