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

C27H29FN2O4 — CID 71681209

IUPAC7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2oc1=O
InChIInChI=1S/C27H29FN2O4/c1-17-18(2)27(31)33-24-16-21(6-8-22(17)24)32-14-4-3-11-30-12-9-19(10-13-30)26-23-7-5-20(28)15-25(23)34-29-26/h5-8,15-16,19H,3-4,9-14H2,1-2H3
InChIKeyLPXDHIRCWKEQDI-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]-3,4-dimethylchromen-2-one

7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dimethylchromen-2-one (PubChem CID 71681209) 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]-3,4-dimethylchromen-2-one.

Molecular Properties

Compound Name7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dimethylchromen-2-one
PubChem CID71681209
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]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2oc1=O
InChIInChI=1S/C27H29FN2O4/c1-17-18(2)27(31)33-24-16-21(6-8-22(17)24)32-14-4-3-11-30-12-9-19(10-13-30)26-23-7-5-20(28)15-25(23)34-29-26/h5-8,15-16,19H,3-4,9-14H2,1-2H3
InChIKeyLPXDHIRCWKEQDI-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'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dimethylchromen-2-one?
The IUPAC name of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dimethylchromen-2-one (CID 71681209) is 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dimethylchromen-2-one.
What is the SMILES notation for 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dimethylchromen-2-one?
The canonical SMILES for 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dimethylchromen-2-one is Cc1c(C)c2ccc(OCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2oc1=O.
What is the InChIKey of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dimethylchromen-2-one?
The InChIKey is LPXDHIRCWKEQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O4/c1-17-18(2)27(31)33-24-16-21(6-8-22(17)24)32-14-4-3-11-30-12-9-19(10-13-30)26-23-7-5-20(28)15-25(23)34-29-26/h5-8,15-16,19H,3-4,9-14H2,1-2H3.
What are the key properties of 7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-dimethylchromen-2-one?
7-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butoxy]-3,4-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]-3,4-dimethylchromen-2-one is sourced from PubChem (CID 71681209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).