[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone

C19H25FN2O3S — CID 146114651

IUPAC[(1S,2S)-2-(3-fluorophenyl)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)[C@H]1C[C@@H]1c1cccc(F)c1)CCO2
InChIInChI=1S/C19H25FN2O3S/c1-21-26(24)9-5-19(6-10-26)13-22(7-8-25-19)18(23)17-12-16(17)14-3-2-4-15(20)11-14/h2-4,11,16-17H,5-10,12-13H2,1H3/t16-,17+,19?,26?/m1/s1
InChIKeyCYWWYFRSGXTMRK-DZBOUCSZSA-N
MW380.49 g/mol
LogP2.42
Rot. Bonds2

About [(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone

[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone (PubChem CID 146114651) has the molecular formula C19H25FN2O3S and a molecular weight of 380.49 g/mol. Its IUPAC name is [(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone
PubChem CID146114651
Molecular FormulaC19H25FN2O3S
Molecular Weight380.49 g/mol
Exact Mass380.16
IUPAC Name[(1S,2S)-2-(3-fluorophenyl)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)[C@H]1C[C@@H]1c1cccc(F)c1)CCO2
InChIInChI=1S/C19H25FN2O3S/c1-21-26(24)9-5-19(6-10-26)13-22(7-8-25-19)18(23)17-12-16(17)14-3-2-4-15(20)11-14/h2-4,11,16-17H,5-10,12-13H2,1H3/t16-,17+,19?,26?/m1/s1
InChIKeyCYWWYFRSGXTMRK-DZBOUCSZSA-N
XLogP2.42
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(2-fluorophenyl)methyl]cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone
CID 146114652
2-[(2R)-4-[(1S,2S)-2-(3-fluorophenyl)cyclopropanecarbonyl]morpholin-2-yl]acetic acid
CID 124704965
2-[4-[2-(3-fluorophenyl)cyclopropanecarbonyl]morpholin-2-yl]acetic acid
CID 119248827
(4-cyclopropylpiperazin-1-yl)-[2-(3-fluorophenyl)cyclopropyl]methanone
CID 71936510
[(3R)-3-aminopyrrolidin-1-yl]-[2-(3-fluorophenyl)cyclopropyl]methanone;hydrochloride
CID 119412312
[2-(3-fluorophenyl)cyclopropyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023626
[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95337801
[2-(3-fluorophenyl)cyclopropyl]-(4-prop-2-ynylpiperazin-1-yl)methanone
CID 86862023
[4-(3-fluorophenyl)pyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 42680068
[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-[4-(7-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]methanone
CID 99788818
N-[4-(2-fluorocyclopropanecarbonyl)-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]-2-(1,2,4-triazol-1-yl)acetamide
CID 167949604
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]methanone
CID 97077260

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of [(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone (CID 146114651) is [(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for [(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for [(1S,2S)-2-(3-fluorophenyl)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)[C@H]1C[C@@H]1c1cccc(F)c1)CCO2.
What is the InChIKey of [(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is CYWWYFRSGXTMRK-DZBOUCSZSA-N. The full InChI is InChI=1S/C19H25FN2O3S/c1-21-26(24)9-5-19(6-10-26)13-22(7-8-25-19)18(23)17-12-16(17)14-3-2-4-15(20)11-14/h2-4,11,16-17H,5-10,12-13H2,1H3/t16-,17+,19?,26?/m1/s1.
What are the key properties of [(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone?
[(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 380.49 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(3-fluorophenyl)cyclopropyl]-(9-methylimino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 146114651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).