3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate

C25H26FN3O5 — CID 18998809

IUPAC3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate
SMILESO=C(OCCCN1CCC(c2noc3cc(F)ccc23)CC1)N1CCc2cc3c(cc21)OCO3
InChIInChI=1S/C25H26FN3O5/c26-18-2-3-19-21(13-18)34-27-24(19)16-4-8-28(9-5-16)7-1-11-31-25(30)29-10-6-17-12-22-23(14-20(17)29)33-15-32-22/h2-3,12-14,16H,1,4-11,15H2
InChIKeyYVGIYBUNWDUHAM-UHFFFAOYSA-N
MW467.50 g/mol
LogP4.46
Rot. Bonds5

About 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate

3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate (PubChem CID 18998809) has the molecular formula C25H26FN3O5 and a molecular weight of 467.50 g/mol. Its IUPAC name is 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate.

Molecular Properties

Compound Name3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate
PubChem CID18998809
Molecular FormulaC25H26FN3O5
Molecular Weight467.50 g/mol
Exact Mass467.19
IUPAC Name3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate
SMILESO=C(OCCCN1CCC(c2noc3cc(F)ccc23)CC1)N1CCc2cc3c(cc21)OCO3
InChIInChI=1S/C25H26FN3O5/c26-18-2-3-19-21(13-18)34-27-24(19)16-4-8-28(9-5-16)7-1-11-31-25(30)29-10-6-17-12-22-23(14-20(17)29)33-15-32-22/h2-3,12-14,16H,1,4-11,15H2
InChIKeyYVGIYBUNWDUHAM-UHFFFAOYSA-N
XLogP4.46
TPSA77.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.46
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 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate?
The IUPAC name of 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate (CID 18998809) is 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate.
What is the SMILES notation for 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate?
The canonical SMILES for 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate is O=C(OCCCN1CCC(c2noc3cc(F)ccc23)CC1)N1CCc2cc3c(cc21)OCO3.
What is the InChIKey of 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate?
The InChIKey is YVGIYBUNWDUHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O5/c26-18-2-3-19-21(13-18)34-27-24(19)16-4-8-28(9-5-16)7-1-11-31-25(30)29-10-6-17-12-22-23(14-20(17)29)33-15-32-22/h2-3,12-14,16H,1,4-11,15H2.
What are the key properties of 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate?
3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate has a molecular weight of 467.50 g/mol, XLogP of 4.46, 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 6,7-dihydro-[1,3]dioxolo[4,5-f]indole-5-carboxylate is sourced from PubChem (CID 18998809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).