(3R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol

C23H22FNO3S — CID 134469414

IUPAC(3R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
SMILESCC1CC(O)C[C@@]2(OCc3cc(F)c(Cc4ccc(-c5ccccn5)s4)cc32)O1
InChIInChI=1S/C23H22FNO3S/c1-14-8-17(26)12-23(28-14)19-10-15(20(24)11-16(19)13-27-23)9-18-5-6-22(29-18)21-4-2-3-7-25-21/h2-7,10-11,14,17,26H,8-9,12-13H2,1H3/t14?,17?,23-/m1/s1
InChIKeyTYVFCAYVXSENQH-NIIOXVOMSA-N
MW411.50 g/mol
LogP4.78
Rot. Bonds3

About (3R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol

(3R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol (PubChem CID 134469414) has the molecular formula C23H22FNO3S and a molecular weight of 411.50 g/mol. Its IUPAC name is (3R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol.

Molecular Properties

Compound Name(3R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
PubChem CID134469414
Molecular FormulaC23H22FNO3S
Molecular Weight411.50 g/mol
Exact Mass411.13
IUPAC Name(3R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol
SMILESCC1CC(O)C[C@@]2(OCc3cc(F)c(Cc4ccc(-c5ccccn5)s4)cc32)O1
InChIInChI=1S/C23H22FNO3S/c1-14-8-17(26)12-23(28-14)19-10-15(20(24)11-16(19)13-27-23)9-18-5-6-22(29-18)21-4-2-3-7-25-21/h2-7,10-11,14,17,26H,8-9,12-13H2,1H3/t14?,17?,23-/m1/s1
InChIKeyTYVFCAYVXSENQH-NIIOXVOMSA-N
XLogP4.78
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol?
The IUPAC name of (3R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol (CID 134469414) is (3R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol.
What is the SMILES notation for (3R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol?
The canonical SMILES for (3R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol is CC1CC(O)C[C@@]2(OCc3cc(F)c(Cc4ccc(-c5ccccn5)s4)cc32)O1.
What is the InChIKey of (3R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol?
The InChIKey is TYVFCAYVXSENQH-NIIOXVOMSA-N. The full InChI is InChI=1S/C23H22FNO3S/c1-14-8-17(26)12-23(28-14)19-10-15(20(24)11-16(19)13-27-23)9-18-5-6-22(29-18)21-4-2-3-7-25-21/h2-7,10-11,14,17,26H,8-9,12-13H2,1H3/t14?,17?,23-/m1/s1.
What are the key properties of (3R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol?
(3R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol has a molecular weight of 411.50 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-fluoro-6'-methyl-5-[(5-pyridin-2-ylthiophen-2-yl)methyl]spiro[1H-2-benzofuran-3,2'-oxane]-4'-ol is sourced from PubChem (CID 134469414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).