(2'S,7R)-2-chloro-1'-[(5-fluoro-3-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

C18H20ClFN2OS — CID 169138493

IUPAC(2'S,7R)-2-chloro-1'-[(5-fluoro-3-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1C[C@@]2(CCN1Cc1cncc(F)c1)OCCc1cc(Cl)sc12
InChIInChI=1S/C18H20ClFN2OS/c1-12-8-18(17-14(2-5-23-18)7-16(19)24-17)3-4-22(12)11-13-6-15(20)10-21-9-13/h6-7,9-10,12H,2-5,8,11H2,1H3/t12-,18+/m0/s1
InChIKeyZBZKXGMZSHCAOF-KPZWWZAWSA-N
MW366.89 g/mol
LogP4.39
Rot. Bonds2

About (2'S,7R)-2-chloro-1'-[(5-fluoro-3-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

(2'S,7R)-2-chloro-1'-[(5-fluoro-3-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 169138493) has the molecular formula C18H20ClFN2OS and a molecular weight of 366.89 g/mol. Its IUPAC name is (2'S,7R)-2-chloro-1'-[(5-fluoro-3-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name(2'S,7R)-2-chloro-1'-[(5-fluoro-3-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID169138493
Molecular FormulaC18H20ClFN2OS
Molecular Weight366.89 g/mol
Exact Mass366.10
IUPAC Name(2'S,7R)-2-chloro-1'-[(5-fluoro-3-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESC[C@H]1C[C@@]2(CCN1Cc1cncc(F)c1)OCCc1cc(Cl)sc12
InChIInChI=1S/C18H20ClFN2OS/c1-12-8-18(17-14(2-5-23-18)7-16(19)24-17)3-4-22(12)11-13-6-15(20)10-21-9-13/h6-7,9-10,12H,2-5,8,11H2,1H3/t12-,18+/m0/s1
InChIKeyZBZKXGMZSHCAOF-KPZWWZAWSA-N
XLogP4.39
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2'S,7R)-2-chloro-1'-[(5-fluoro-3-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,7R)-2-chloro-1'-[(5-fluoro-3-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of (2'S,7R)-2-chloro-1'-[(5-fluoro-3-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 169138493) is (2'S,7R)-2-chloro-1'-[(5-fluoro-3-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for (2'S,7R)-2-chloro-1'-[(5-fluoro-3-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for (2'S,7R)-2-chloro-1'-[(5-fluoro-3-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is C[C@H]1C[C@@]2(CCN1Cc1cncc(F)c1)OCCc1cc(Cl)sc12.
What is the InChIKey of (2'S,7R)-2-chloro-1'-[(5-fluoro-3-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is ZBZKXGMZSHCAOF-KPZWWZAWSA-N. The full InChI is InChI=1S/C18H20ClFN2OS/c1-12-8-18(17-14(2-5-23-18)7-16(19)24-17)3-4-22(12)11-13-6-15(20)10-21-9-13/h6-7,9-10,12H,2-5,8,11H2,1H3/t12-,18+/m0/s1.
What are the key properties of (2'S,7R)-2-chloro-1'-[(5-fluoro-3-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
(2'S,7R)-2-chloro-1'-[(5-fluoro-3-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 366.89 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,7R)-2-chloro-1'-[(5-fluoro-3-pyridinyl)methyl]-2'-methylspiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 169138493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).