(6S)-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one

C21H21FN2O3 — CID 25130148

IUPAC(6S)-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C1C[C@@H](CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2occc21
InChIInChI=1S/C21H21FN2O3/c22-15-1-2-17-20(11-15)27-23-21(17)14-3-6-24(7-4-14)12-13-9-18(25)16-5-8-26-19(16)10-13/h1-2,5,8,11,13-14H,3-4,6-7,9-10,12H2/t13-/m1/s1
InChIKeyRJXYBXCQVVCCAR-CYBMUJFWSA-N
MW368.41 g/mol
LogP4.18
Rot. Bonds3

About (6S)-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one

(6S)-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 25130148) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is (6S)-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name(6S)-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID25130148
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name(6S)-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one
SMILESO=C1C[C@@H](CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2occc21
InChIInChI=1S/C21H21FN2O3/c22-15-1-2-17-20(11-15)27-23-21(17)14-3-6-24(7-4-14)12-13-9-18(25)16-5-8-26-19(16)10-13/h1-2,5,8,11,13-14H,3-4,6-7,9-10,12H2/t13-/m1/s1
InChIKeyRJXYBXCQVVCCAR-CYBMUJFWSA-N
XLogP4.18
TPSA59.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of (6S)-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one (CID 25130148) is (6S)-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for (6S)-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for (6S)-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one is O=C1C[C@@H](CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2occc21.
What is the InChIKey of (6S)-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is RJXYBXCQVVCCAR-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21FN2O3/c22-15-1-2-17-20(11-15)27-23-21(17)14-3-6-24(7-4-14)12-13-9-18(25)16-5-8-26-19(16)10-13/h1-2,5,8,11,13-14H,3-4,6-7,9-10,12H2/t13-/m1/s1.
What are the key properties of (6S)-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one?
(6S)-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 368.41 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 25130148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).