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

C31H30F2N2O5 — CID 126961575

IUPAC(2S)-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-(4-fluorophenyl)-5-hydroxy-2,3-dihydrochromen-4-one
SMILESO=C1C[C@@H](c2ccc(F)cc2)Oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc(O)c21
InChIInChI=1S/C31H30F2N2O5/c32-21-5-3-19(4-6-21)27-18-26(37)30-25(36)16-23(17-29(30)39-27)38-14-2-1-11-35-12-9-20(10-13-35)31-24-8-7-22(33)15-28(24)40-34-31/h3-8,15-17,20,27,36H,1-2,9-14,18H2/t27-/m0/s1
InChIKeyKUOYFTRGKVRORO-MHZLTWQESA-N
MW548.59 g/mol
LogP6.56
Rot. Bonds8

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

(2S)-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-(4-fluorophenyl)-5-hydroxy-2,3-dihydrochromen-4-one (PubChem CID 126961575) has the molecular formula C31H30F2N2O5 and a molecular weight of 548.59 g/mol. Its IUPAC name is (2S)-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-(4-fluorophenyl)-5-hydroxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-(4-fluorophenyl)-5-hydroxy-2,3-dihydrochromen-4-one
PubChem CID126961575
Molecular FormulaC31H30F2N2O5
Molecular Weight548.59 g/mol
Exact Mass548.21
IUPAC Name(2S)-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-(4-fluorophenyl)-5-hydroxy-2,3-dihydrochromen-4-one
SMILESO=C1C[C@@H](c2ccc(F)cc2)Oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc(O)c21
InChIInChI=1S/C31H30F2N2O5/c32-21-5-3-19(4-6-21)27-18-26(37)30-25(36)16-23(17-29(30)39-27)38-14-2-1-11-35-12-9-20(10-13-35)31-24-8-7-22(33)15-28(24)40-34-31/h3-8,15-17,20,27,36H,1-2,9-14,18H2/t27-/m0/s1
InChIKeyKUOYFTRGKVRORO-MHZLTWQESA-N
XLogP6.56
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-2-(4-fluorophenyl)-5-hydroxy-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-(4-fluorophenyl)-5-hydroxy-2,3-dihydrochromen-4-one (CID 126961575) is (2S)-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-(4-fluorophenyl)-5-hydroxy-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]-2-(4-fluorophenyl)-5-hydroxy-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-(4-fluorophenyl)-5-hydroxy-2,3-dihydrochromen-4-one is O=C1C[C@@H](c2ccc(F)cc2)Oc2cc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc(O)c21.
What is the InChIKey of (2S)-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-(4-fluorophenyl)-5-hydroxy-2,3-dihydrochromen-4-one?
The InChIKey is KUOYFTRGKVRORO-MHZLTWQESA-N. The full InChI is InChI=1S/C31H30F2N2O5/c32-21-5-3-19(4-6-21)27-18-26(37)30-25(36)16-23(17-29(30)39-27)38-14-2-1-11-35-12-9-20(10-13-35)31-24-8-7-22(33)15-28(24)40-34-31/h3-8,15-17,20,27,36H,1-2,9-14,18H2/t27-/m0/s1.
What are the key properties of (2S)-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-(4-fluorophenyl)-5-hydroxy-2,3-dihydrochromen-4-one?
(2S)-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-(4-fluorophenyl)-5-hydroxy-2,3-dihydrochromen-4-one has a molecular weight of 548.59 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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]-2-(4-fluorophenyl)-5-hydroxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 126961575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).