(4R)-2-fluoro-4-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

C16H20FN3OS — CID 123549045

IUPAC(4R)-2-fluoro-4-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1[nH]ncc1C[C@H]1COC2(CCNCC2)c2sc(F)cc21
InChIInChI=1S/C16H20FN3OS/c1-10-11(8-19-20-10)6-12-9-21-16(2-4-18-5-3-16)15-13(12)7-14(17)22-15/h7-8,12,18H,2-6,9H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyLLLWSXSKHAXUSO-LBPRGKRZSA-N
MW321.42 g/mol
LogP2.85
Rot. Bonds2

About (4R)-2-fluoro-4-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]

(4R)-2-fluoro-4-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 123549045) has the molecular formula C16H20FN3OS and a molecular weight of 321.42 g/mol. Its IUPAC name is (4R)-2-fluoro-4-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name(4R)-2-fluoro-4-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID123549045
Molecular FormulaC16H20FN3OS
Molecular Weight321.42 g/mol
Exact Mass321.13
IUPAC Name(4R)-2-fluoro-4-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1[nH]ncc1C[C@H]1COC2(CCNCC2)c2sc(F)cc21
InChIInChI=1S/C16H20FN3OS/c1-10-11(8-19-20-10)6-12-9-21-16(2-4-18-5-3-16)15-13(12)7-14(17)22-15/h7-8,12,18H,2-6,9H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyLLLWSXSKHAXUSO-LBPRGKRZSA-N
XLogP2.85
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-fluoro-4-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of (4R)-2-fluoro-4-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] (CID 123549045) is (4R)-2-fluoro-4-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for (4R)-2-fluoro-4-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for (4R)-2-fluoro-4-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is Cc1[nH]ncc1C[C@H]1COC2(CCNCC2)c2sc(F)cc21.
What is the InChIKey of (4R)-2-fluoro-4-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is LLLWSXSKHAXUSO-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20FN3OS/c1-10-11(8-19-20-10)6-12-9-21-16(2-4-18-5-3-16)15-13(12)7-14(17)22-15/h7-8,12,18H,2-6,9H2,1H3,(H,19,20)/t12-/m0/s1.
What are the key properties of (4R)-2-fluoro-4-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]?
(4R)-2-fluoro-4-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 321.42 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-fluoro-4-[(5-methyl-1H-pyrazol-4-yl)methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 123549045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).