7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4,5-dimethylchromen-2-one

C27H29FN2O4 — CID 71681211

IUPAC7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4,5-dimethylchromen-2-one
SMILESCc1cc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc2oc(=O)cc(C)c12
InChIInChI=1S/C27H29FN2O4/c1-17-13-21(16-24-26(17)18(2)14-25(31)33-24)32-12-4-3-9-30-10-7-19(8-11-30)27-22-6-5-20(28)15-23(22)34-29-27/h5-6,13-16,19H,3-4,7-12H2,1-2H3
InChIKeyGGSRAEIJVWEHDH-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.73
Rot. Bonds7

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

7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4,5-dimethylchromen-2-one (PubChem CID 71681211) has the molecular formula C27H29FN2O4 and a molecular weight of 464.54 g/mol. Its IUPAC name is 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4,5-dimethylchromen-2-one.

Molecular Properties

Compound Name7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4,5-dimethylchromen-2-one
PubChem CID71681211
Molecular FormulaC27H29FN2O4
Molecular Weight464.54 g/mol
Exact Mass464.21
IUPAC Name7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4,5-dimethylchromen-2-one
SMILESCc1cc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc2oc(=O)cc(C)c12
InChIInChI=1S/C27H29FN2O4/c1-17-13-21(16-24-26(17)18(2)14-25(31)33-24)32-12-4-3-9-30-10-7-19(8-11-30)27-22-6-5-20(28)15-23(22)34-29-27/h5-6,13-16,19H,3-4,7-12H2,1-2H3
InChIKeyGGSRAEIJVWEHDH-UHFFFAOYSA-N
XLogP5.73
TPSA68.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4,5-dimethylchromen-2-one with MolForge

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Related Compounds

7-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentoxy]-4-methylchromen-2-one
CID 71681363
N-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]-N-methylacetamide
CID 162670745
N-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide
CID 15391752
6-fluoro-3-[1-[3-[3-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
CID 164628738
(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
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 135383027
6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole
CID 174359166
6-fluoro-3-[1-[3-[4-(methoxymethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
CID 140530485
8-chloro-7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-2-methyl-2,3-dihydrochromen-4-one
CID 86275675
6-fluoro-3-[1-(3-pyrimidin-2-yloxypropyl)piperidin-4-yl]-1,2-benzoxazole
CID 15384967
6-fluoro-3-[1-[3-[4-(pyrrolidin-1-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
CID 164617893
7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,4-dimethyl-3,4-dihydroisoquinolin-1-one
CID 135339859

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4,5-dimethylchromen-2-one?
The IUPAC name of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4,5-dimethylchromen-2-one (CID 71681211) is 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4,5-dimethylchromen-2-one.
What is the SMILES notation for 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4,5-dimethylchromen-2-one?
The canonical SMILES for 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4,5-dimethylchromen-2-one is Cc1cc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc2oc(=O)cc(C)c12.
What is the InChIKey of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4,5-dimethylchromen-2-one?
The InChIKey is GGSRAEIJVWEHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O4/c1-17-13-21(16-24-26(17)18(2)14-25(31)33-24)32-12-4-3-9-30-10-7-19(8-11-30)27-22-6-5-20(28)15-23(22)34-29-27/h5-6,13-16,19H,3-4,7-12H2,1-2H3.
What are the key properties of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4,5-dimethylchromen-2-one?
7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4,5-dimethylchromen-2-one has a molecular weight of 464.54 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4,5-dimethylchromen-2-one is sourced from PubChem (CID 71681211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).