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

C27H29FN2O4 — CID 71681363

IUPAC7-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIInChI=1S/C27H29FN2O4/c1-18-15-26(31)33-24-17-21(6-8-22(18)24)32-14-4-2-3-11-30-12-9-19(10-13-30)27-23-7-5-20(28)16-25(23)34-29-27/h5-8,15-17,19H,2-4,9-14H2,1H3
InChIKeyULSQITNJPZBJIR-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.81
Rot. Bonds8

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

7-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentoxy]-4-methylchromen-2-one (PubChem CID 71681363) has the molecular formula C27H29FN2O4 and a molecular weight of 464.54 g/mol. Its IUPAC name is 7-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentoxy]-4-methylchromen-2-one
PubChem CID71681363
Molecular FormulaC27H29FN2O4
Molecular Weight464.54 g/mol
Exact Mass464.21
IUPAC Name7-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIInChI=1S/C27H29FN2O4/c1-18-15-26(31)33-24-17-21(6-8-22(18)24)32-14-4-2-3-11-30-12-9-19(10-13-30)27-23-7-5-20(28)16-25(23)34-29-27/h5-8,15-17,19H,2-4,9-14H2,1H3
InChIKeyULSQITNJPZBJIR-UHFFFAOYSA-N
XLogP5.81
TPSA68.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.81
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'}

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Related Compounds

7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-4,5-dimethylchromen-2-one
CID 71681211
7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-2,4-dimethyl-3,4-dihydroisoquinolin-1-one
CID 135339859
N-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide
CID 15391752
6-fluoro-3-[1-[3-(1H-indol-6-yloxy)propyl]piperidin-4-yl]-1,2-benzoxazole
CID 44628247
6-fluoro-3-[1-[3-[3-methyl-4-(morpholin-4-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
CID 164628738
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
N-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]-N-methylacetamide
CID 162670745
6-fluoro-3-[1-[3-[4-(pyrrolidin-1-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,2-benzoxazole
CID 164617893
6-fluoro-3-[1-[2-(7-methoxynaphthalen-2-yl)oxyethyl]piperidin-4-yl]-1,2-benzoxazole
CID 70244236
4-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
CID 14576394
3-[1-[3-(2,5-dimethoxyphenoxy)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 18467222

Frequently Asked Questions

What is the IUPAC name of 7-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentoxy]-4-methylchromen-2-one (CID 71681363) is 7-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCCCCCN3CCC(c4noc5cc(F)ccc45)CC3)ccc12.
What is the InChIKey of 7-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentoxy]-4-methylchromen-2-one?
The InChIKey is ULSQITNJPZBJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O4/c1-18-15-26(31)33-24-17-21(6-8-22(18)24)32-14-4-2-3-11-30-12-9-19(10-13-30)27-23-7-5-20(28)16-25(23)34-29-27/h5-8,15-17,19H,2-4,9-14H2,1H3.
What are the key properties of 7-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentoxy]-4-methylchromen-2-one?
7-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentoxy]-4-methylchromen-2-one has a molecular weight of 464.54 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]pentoxy]-4-methylchromen-2-one is sourced from PubChem (CID 71681363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).