(2S)-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one

C32H33FN2O6 — CID 126961574

IUPAC(2S)-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(O)cc(OCCCCN4CCC(c5noc6cc(F)ccc56)CC4)cc3O2)cc1
InChIInChI=1S/C32H33FN2O6/c1-38-23-7-4-20(5-8-23)28-19-27(37)31-26(36)17-24(18-30(31)40-28)39-15-3-2-12-35-13-10-21(11-14-35)32-25-9-6-22(33)16-29(25)41-34-32/h4-9,16-18,21,28,36H,2-3,10-15,19H2,1H3/t28-/m0/s1
InChIKeyMPKCUAWIBWMDIB-NDEPHWFRSA-N
MW560.62 g/mol
LogP6.43
Rot. Bonds9

About (2S)-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one

(2S)-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 126961574) has the molecular formula C32H33FN2O6 and a molecular weight of 560.62 g/mol. Its IUPAC name is (2S)-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID126961574
Molecular FormulaC32H33FN2O6
Molecular Weight560.62 g/mol
Exact Mass560.23
IUPAC Name(2S)-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(O)cc(OCCCCN4CCC(c5noc6cc(F)ccc56)CC4)cc3O2)cc1
InChIInChI=1S/C32H33FN2O6/c1-38-23-7-4-20(5-8-23)28-19-27(37)31-26(36)17-24(18-30(31)40-28)39-15-3-2-12-35-13-10-21(11-14-35)32-25-9-6-22(33)16-29(25)41-34-32/h4-9,16-18,21,28,36H,2-3,10-15,19H2,1H3/t28-/m0/s1
InChIKeyMPKCUAWIBWMDIB-NDEPHWFRSA-N
XLogP6.43
TPSA94.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.62
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one (CID 126961574) is (2S)-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one is COc1ccc([C@@H]2CC(=O)c3c(O)cc(OCCCCN4CCC(c5noc6cc(F)ccc56)CC4)cc3O2)cc1.
What is the InChIKey of (2S)-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is MPKCUAWIBWMDIB-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H33FN2O6/c1-38-23-7-4-20(5-8-23)28-19-27(37)31-26(36)17-24(18-30(31)40-28)39-15-3-2-12-35-13-10-21(11-14-35)32-25-9-6-22(33)16-29(25)41-34-32/h4-9,16-18,21,28,36H,2-3,10-15,19H2,1H3/t28-/m0/s1.
What are the key properties of (2S)-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one?
(2S)-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 560.62 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 126961574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).