2-(azepan-1-yl)-1-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone

C23H34FN3O — CID 45182786

IUPAC2-(azepan-1-yl)-1-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone
SMILESO=C(CN1CCCCCC1)N1CCC2(CCCN(Cc3ccc(F)cc3)C2)C1
InChIInChI=1S/C23H34FN3O/c24-21-8-6-20(7-9-21)16-26-14-5-10-23(18-26)11-15-27(19-23)22(28)17-25-12-3-1-2-4-13-25/h6-9H,1-5,10-19H2
InChIKeyRMBYCTBPJJWXIH-UHFFFAOYSA-N
MW387.54 g/mol
LogP3.52
Rot. Bonds4

About 2-(azepan-1-yl)-1-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone

2-(azepan-1-yl)-1-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone (PubChem CID 45182786) has the molecular formula C23H34FN3O and a molecular weight of 387.54 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone
PubChem CID45182786
Molecular FormulaC23H34FN3O
Molecular Weight387.54 g/mol
Exact Mass387.27
IUPAC Name2-(azepan-1-yl)-1-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone
SMILESO=C(CN1CCCCCC1)N1CCC2(CCCN(Cc3ccc(F)cc3)C2)C1
InChIInChI=1S/C23H34FN3O/c24-21-8-6-20(7-9-21)16-26-14-5-10-23(18-26)11-15-27(19-23)22(28)17-25-12-3-1-2-4-13-25/h6-9H,1-5,10-19H2
InChIKeyRMBYCTBPJJWXIH-UHFFFAOYSA-N
XLogP3.52
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.54
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluorophenyl)methyl]-2-azaspiro[5.5]undecane
CID 91111605
[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(furan-3-yl)methanone
CID 45171495
[(5R)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(3-methylthiophen-2-yl)methanone
CID 42415530
2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-1-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 45245579
3-[2-[(5R)-9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 42299965
1-[4-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]thiophen-2-yl]ethanone
CID 56702894
(5R)-9-[(4-fluorophenyl)methyl]-2-pyrrolidin-1-ylsulfonyl-2,9-diazaspiro[4.5]decane
CID 95717588
[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 56702363
[5-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]furan-2-yl]methanol
CID 45189906
(2-ethyl-5-methylpyrazol-3-yl)-[(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 25372862
5-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decane-2-carbonyl]-4,6-dimethylpyran-2-one
CID 45224502
[(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-propyl-1H-pyrazol-3-yl)methanone
CID 42095149

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone?
The IUPAC name of 2-(azepan-1-yl)-1-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone (CID 45182786) is 2-(azepan-1-yl)-1-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone.
What is the SMILES notation for 2-(azepan-1-yl)-1-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone?
The canonical SMILES for 2-(azepan-1-yl)-1-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone is O=C(CN1CCCCCC1)N1CCC2(CCCN(Cc3ccc(F)cc3)C2)C1.
What is the InChIKey of 2-(azepan-1-yl)-1-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone?
The InChIKey is RMBYCTBPJJWXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN3O/c24-21-8-6-20(7-9-21)16-26-14-5-10-23(18-26)11-15-27(19-23)22(28)17-25-12-3-1-2-4-13-25/h6-9H,1-5,10-19H2.
What are the key properties of 2-(azepan-1-yl)-1-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone?
2-(azepan-1-yl)-1-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone has a molecular weight of 387.54 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone is sourced from PubChem (CID 45182786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).