[1-[(2-fluorophenyl)methyl]cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone

C20H27FN2O3S — CID 146114652

IUPAC[1-[(2-fluorophenyl)methyl]cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone
SMILESCN=S1(=O)CCC2(CC1)CN(C(=O)C1(Cc3ccccc3F)CC1)CCO2
InChIInChI=1S/C20H27FN2O3S/c1-22-27(25)12-8-20(9-13-27)15-23(10-11-26-20)18(24)19(6-7-19)14-16-4-2-3-5-17(16)21/h2-5H,6-15H2,1H3
InChIKeyONGWATSYBJVFAG-UHFFFAOYSA-N
MW394.51 g/mol
LogP2.64
Rot. Bonds3

About [1-[(2-fluorophenyl)methyl]cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone

[1-[(2-fluorophenyl)methyl]cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone (PubChem CID 146114652) has the molecular formula C20H27FN2O3S and a molecular weight of 394.51 g/mol. Its IUPAC name is [1-[(2-fluorophenyl)methyl]cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name[1-[(2-fluorophenyl)methyl]cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone
PubChem CID146114652
Molecular FormulaC20H27FN2O3S
Molecular Weight394.51 g/mol
Exact Mass394.17
IUPAC Name[1-[(2-fluorophenyl)methyl]cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone
SMILESCN=S1(=O)CCC2(CC1)CN(C(=O)C1(Cc3ccccc3F)CC1)CCO2
InChIInChI=1S/C20H27FN2O3S/c1-22-27(25)12-8-20(9-13-27)15-23(10-11-26-20)18(24)19(6-7-19)14-16-4-2-3-5-17(16)21/h2-5H,6-15H2,1H3
InChIKeyONGWATSYBJVFAG-UHFFFAOYSA-N
XLogP2.64
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2-fluorophenyl)methyl]oxan-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 155986729
[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone
CID 146114651
(5R)-7-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 129459763
1-[4-[(2-fluorophenyl)methyl]oxane-4-carbonyl]-4-methylpiperidine-4-carboxamide
CID 110090804
2-(2-fluorophenyl)-1-(1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 110203853
N-(4-acetyl-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene)-1-(3-methyl-1,2-oxazol-5-yl)cyclopropane-1-carboxamide
CID 166272137
(9-oxo-9-phenylimino-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-(1,3-thiazol-5-yl)methanone
CID 146114622
[(6R)-6-(1-benzofuran-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-[(2-fluorophenyl)methyl]oxan-4-yl]methanone
CID 129454505
1-[4-[(2-fluorophenyl)methyl]-4-[(3S)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 124985154
N-[4-[(2S)-2-hydroxypropanoyl]-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-(3-methylimidazol-4-yl)acetamide
CID 166285666
(9-benzyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-(2,6-difluorophenyl)methanone
CID 73212667
(2S)-2-hydroxy-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-3-phenylpropan-1-one
CID 146114585

Frequently Asked Questions

What is the IUPAC name of [1-[(2-fluorophenyl)methyl]cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of [1-[(2-fluorophenyl)methyl]cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone (CID 146114652) is [1-[(2-fluorophenyl)methyl]cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for [1-[(2-fluorophenyl)methyl]cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for [1-[(2-fluorophenyl)methyl]cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone is CN=S1(=O)CCC2(CC1)CN(C(=O)C1(Cc3ccccc3F)CC1)CCO2.
What is the InChIKey of [1-[(2-fluorophenyl)methyl]cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is ONGWATSYBJVFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O3S/c1-22-27(25)12-8-20(9-13-27)15-23(10-11-26-20)18(24)19(6-7-19)14-16-4-2-3-5-17(16)21/h2-5H,6-15H2,1H3.
What are the key properties of [1-[(2-fluorophenyl)methyl]cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone?
[1-[(2-fluorophenyl)methyl]cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 394.51 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-fluorophenyl)methyl]cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 146114652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).