3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate

C26H28FN3O5 — CID 18998811

IUPAC3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate
SMILESO=C(OCCCN1CCC(c2noc3cc(F)ccc23)CC1)N1CCCc2cc3c(cc21)OCO3
InChIInChI=1S/C26H28FN3O5/c27-19-4-5-20-22(14-19)35-28-25(20)17-6-10-29(11-7-17)8-2-12-32-26(31)30-9-1-3-18-13-23-24(15-21(18)30)34-16-33-23/h4-5,13-15,17H,1-3,6-12,16H2
InChIKeyFSAURJPKTMTHAQ-UHFFFAOYSA-N
MW481.52 g/mol
LogP4.85
Rot. Bonds5

About 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate

3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate (PubChem CID 18998811) has the molecular formula C26H28FN3O5 and a molecular weight of 481.52 g/mol. Its IUPAC name is 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate.

Molecular Properties

Compound Name3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate
PubChem CID18998811
Molecular FormulaC26H28FN3O5
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate
SMILESO=C(OCCCN1CCC(c2noc3cc(F)ccc23)CC1)N1CCCc2cc3c(cc21)OCO3
InChIInChI=1S/C26H28FN3O5/c27-19-4-5-20-22(14-19)35-28-25(20)17-6-10-29(11-7-17)8-2-12-32-26(31)30-9-1-3-18-13-23-24(15-21(18)30)34-16-33-23/h4-5,13-15,17H,1-3,6-12,16H2
InChIKeyFSAURJPKTMTHAQ-UHFFFAOYSA-N
XLogP4.85
TPSA77.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.85
H-Bond Donors ≤ 50
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 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate?
The IUPAC name of 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate (CID 18998811) is 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate.
What is the SMILES notation for 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate?
The canonical SMILES for 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate is O=C(OCCCN1CCC(c2noc3cc(F)ccc23)CC1)N1CCCc2cc3c(cc21)OCO3.
What is the InChIKey of 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate?
The InChIKey is FSAURJPKTMTHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O5/c27-19-4-5-20-22(14-19)35-28-25(20)17-6-10-29(11-7-17)8-2-12-32-26(31)30-9-1-3-18-13-23-24(15-21(18)30)34-16-33-23/h4-5,13-15,17H,1-3,6-12,16H2.
What are the key properties of 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate?
3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate has a molecular weight of 481.52 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 7,8-dihydro-6H-[1,3]dioxolo[4,5-g]quinoline-5-carboxylate is sourced from PubChem (CID 18998811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).