[1-(2-fluorophenyl)cyclopropyl]-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]methanone

C20H26FNO3 — CID 72932649

IUPAC[1-(2-fluorophenyl)cyclopropyl]-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]methanone
SMILESCO[C@@]1(C)C[C@@H](O)C12CCN(C(=O)C1(c3ccccc3F)CC1)CC2
InChIInChI=1S/C20H26FNO3/c1-18(25-2)13-16(23)20(18)9-11-22(12-10-20)17(24)19(7-8-19)14-5-3-4-6-15(14)21/h3-6,16,23H,7-13H2,1-2H3/t16-,18+/m1/s1
InChIKeyDHTZCFXZGVSZHE-AEFFLSMTSA-N
MW347.43 g/mol
LogP2.64
Rot. Bonds3

About [1-(2-fluorophenyl)cyclopropyl]-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]methanone

[1-(2-fluorophenyl)cyclopropyl]-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]methanone (PubChem CID 72932649) has the molecular formula C20H26FNO3 and a molecular weight of 347.43 g/mol. Its IUPAC name is [1-(2-fluorophenyl)cyclopropyl]-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]methanone.

Molecular Properties

Compound Name[1-(2-fluorophenyl)cyclopropyl]-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]methanone
PubChem CID72932649
Molecular FormulaC20H26FNO3
Molecular Weight347.43 g/mol
Exact Mass347.19
IUPAC Name[1-(2-fluorophenyl)cyclopropyl]-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]methanone
SMILESCO[C@@]1(C)C[C@@H](O)C12CCN(C(=O)C1(c3ccccc3F)CC1)CC2
InChIInChI=1S/C20H26FNO3/c1-18(25-2)13-16(23)20(18)9-11-22(12-10-20)17(24)19(7-8-19)14-5-3-4-6-15(14)21/h3-6,16,23H,7-13H2,1-2H3/t16-,18+/m1/s1
InChIKeyDHTZCFXZGVSZHE-AEFFLSMTSA-N
XLogP2.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(3-Fluorophenyl)oxan-4-yl]-(2-methylmorpholin-4-yl)methanone
CID 53512400
(1R*,3S*)-7-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3-methoxy-7-azaspiro[3.5]nonan-1-ol
CID 70749337
(1R*,3S*)-7-[(4'-fluorobiphenyl-3-yl)carbonyl]-7-azaspiro[3.5]nonane-1,3-diol
CID 70775747
(1R*,3S*)-7-{[1-(2-fluorophenyl)cyclopropyl]carbonyl}-7-azaspiro[3.5]nonane-1,3-diol
CID 72877100
(1R*,3S*)-7-{[2-(trifluoromethyl)phenyl]acetyl}-7-azaspiro[3.5]nonane-1,3-diol
CID 72894172
(1R*,3S*)-7-[4-(4-fluorophenyl)butanoyl]-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol
CID 72932016
2-(3-Fluorophenyl)-1-(3-methoxy-7-azaspiro[3.5]nonan-7-yl)ethanone
CID 110197932
1-(3-Ethyl-3-hydroxy-7-azaspiro[3.5]nonan-7-yl)-2-(3-fluorophenyl)ethanone
CID 124075336
(3S*,4R*)-3-benzyl-4-methyl-1-[(1-phenylcyclopropyl)carbonyl]-4-piperidinol
CID 56907474
(1R*,3S*)-3-(2-hydroxyethoxy)-7-[(1-phenylcyclopentyl)carbonyl]-7-azaspiro[3.5]nonan-1-ol
CID 70783247
(1R*,3S*)-3-ethoxy-7-(4-phenylbutanoyl)-7-azaspiro[3.5]nonan-1-ol
CID 72914758
(4-Methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)(1-phenylcyclopropyl)methanone
CID 91917979

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluorophenyl)cyclopropyl]-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]methanone?
The IUPAC name of [1-(2-fluorophenyl)cyclopropyl]-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]methanone (CID 72932649) is [1-(2-fluorophenyl)cyclopropyl]-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]methanone.
What is the SMILES notation for [1-(2-fluorophenyl)cyclopropyl]-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]methanone?
The canonical SMILES for [1-(2-fluorophenyl)cyclopropyl]-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]methanone is CO[C@@]1(C)C[C@@H](O)C12CCN(C(=O)C1(c3ccccc3F)CC1)CC2.
What is the InChIKey of [1-(2-fluorophenyl)cyclopropyl]-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]methanone?
The InChIKey is DHTZCFXZGVSZHE-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H26FNO3/c1-18(25-2)13-16(23)20(18)9-11-22(12-10-20)17(24)19(7-8-19)14-5-3-4-6-15(14)21/h3-6,16,23H,7-13H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of [1-(2-fluorophenyl)cyclopropyl]-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]methanone?
[1-(2-fluorophenyl)cyclopropyl]-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]methanone has a molecular weight of 347.43 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluorophenyl)cyclopropyl]-[(1R,3S)-1-hydroxy-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-7-yl]methanone is sourced from PubChem (CID 72932649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).