1-[(4S)-4-(cyclopropylmethoxymethyl)-8-[(2-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone

C22H31FN2O2 — CID 124800995

IUPAC1-[(4S)-4-(cyclopropylmethoxymethyl)-8-[(2-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCC(=O)N1C[C@@H](COCC2CC2)C2(CCN(Cc3ccccc3F)CC2)C1
InChIInChI=1S/C22H31FN2O2/c1-17(26)25-13-20(15-27-14-18-6-7-18)22(16-25)8-10-24(11-9-22)12-19-4-2-3-5-21(19)23/h2-5,18,20H,6-16H2,1H3/t20-/m0/s1
InChIKeyOOPQLEZYZSVYJZ-FQEVSTJZSA-N
MW374.50 g/mol
LogP3.31
Rot. Bonds6

About 1-[(4S)-4-(cyclopropylmethoxymethyl)-8-[(2-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone

1-[(4S)-4-(cyclopropylmethoxymethyl)-8-[(2-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone (PubChem CID 124800995) has the molecular formula C22H31FN2O2 and a molecular weight of 374.50 g/mol. Its IUPAC name is 1-[(4S)-4-(cyclopropylmethoxymethyl)-8-[(2-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(4S)-4-(cyclopropylmethoxymethyl)-8-[(2-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
PubChem CID124800995
Molecular FormulaC22H31FN2O2
Molecular Weight374.50 g/mol
Exact Mass374.24
IUPAC Name1-[(4S)-4-(cyclopropylmethoxymethyl)-8-[(2-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCC(=O)N1C[C@@H](COCC2CC2)C2(CCN(Cc3ccccc3F)CC2)C1
InChIInChI=1S/C22H31FN2O2/c1-17(26)25-13-20(15-27-14-18-6-7-18)22(16-25)8-10-24(11-9-22)12-19-4-2-3-5-21(19)23/h2-5,18,20H,6-16H2,1H3/t20-/m0/s1
InChIKeyOOPQLEZYZSVYJZ-FQEVSTJZSA-N
XLogP3.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(cyclopropylmethoxymethyl)-8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155852208
1-[8-[(3-fluoro-4-pyridinyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 91922144
1-[(4S)-4-(methoxymethyl)-8-(naphthalen-1-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 124802038
(5R,9R)-9-(cyclopropylmethoxymethyl)-2-[(2-methoxyphenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155832501
1-[7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-methylpropan-1-one
CID 97411931
1-[4-(hydroxymethyl)-8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 91922229
(5R,9S)-2-[(2-fluorophenyl)methyl]-N,N-dimethyl-2-azaspiro[4.4]nonane-9-carboxamide
CID 98897057
1-[4-(methoxymethyl)-8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 91922136
1-[4-[(3S,4S)-1-[(2-fluorophenyl)methyl]-4-methylpyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100837858
N-(cyclopropylmethyl)-4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carboxamide
CID 51104070
3-[[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 91925038
methane;methyl 2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]acetate
CID 78582440

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-(cyclopropylmethoxymethyl)-8-[(2-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The IUPAC name of 1-[(4S)-4-(cyclopropylmethoxymethyl)-8-[(2-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone (CID 124800995) is 1-[(4S)-4-(cyclopropylmethoxymethyl)-8-[(2-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone.
What is the SMILES notation for 1-[(4S)-4-(cyclopropylmethoxymethyl)-8-[(2-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The canonical SMILES for 1-[(4S)-4-(cyclopropylmethoxymethyl)-8-[(2-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone is CC(=O)N1C[C@@H](COCC2CC2)C2(CCN(Cc3ccccc3F)CC2)C1.
What is the InChIKey of 1-[(4S)-4-(cyclopropylmethoxymethyl)-8-[(2-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The InChIKey is OOPQLEZYZSVYJZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H31FN2O2/c1-17(26)25-13-20(15-27-14-18-6-7-18)22(16-25)8-10-24(11-9-22)12-19-4-2-3-5-21(19)23/h2-5,18,20H,6-16H2,1H3/t20-/m0/s1.
What are the key properties of 1-[(4S)-4-(cyclopropylmethoxymethyl)-8-[(2-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
1-[(4S)-4-(cyclopropylmethoxymethyl)-8-[(2-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone has a molecular weight of 374.50 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-(cyclopropylmethoxymethyl)-8-[(2-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone is sourced from PubChem (CID 124800995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).