3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate

C23H25FN4O4 — CID 15300999

IUPAC3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate
SMILESO=C(Nc1ccc2c(c1)OCO2)OCCCN1CCC(c2[nH]nc3cc(F)ccc23)CC1
InChIInChI=1S/C23H25FN4O4/c24-16-2-4-18-19(12-16)26-27-22(18)15-6-9-28(10-7-15)8-1-11-30-23(29)25-17-3-5-20-21(13-17)32-14-31-20/h2-5,12-13,15H,1,6-11,14H2,(H,25,29)(H,26,27)
InChIKeyBJFXGZZAVIAPDA-UHFFFAOYSA-N
MW440.48 g/mol
LogP4.25
Rot. Bonds6

About 3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate

3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate (PubChem CID 15300999) has the molecular formula C23H25FN4O4 and a molecular weight of 440.48 g/mol. Its IUPAC name is 3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate.

Molecular Properties

Compound Name3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate
PubChem CID15300999
Molecular FormulaC23H25FN4O4
Molecular Weight440.48 g/mol
Exact Mass440.19
IUPAC Name3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate
SMILESO=C(Nc1ccc2c(c1)OCO2)OCCCN1CCC(c2[nH]nc3cc(F)ccc23)CC1
InChIInChI=1S/C23H25FN4O4/c24-16-2-4-18-19(12-16)26-27-22(18)15-6-9-28(10-7-15)8-1-11-30-23(29)25-17-3-5-20-21(13-17)32-14-31-20/h2-5,12-13,15H,1,6-11,14H2,(H,25,29)(H,26,27)
InChIKeyBJFXGZZAVIAPDA-UHFFFAOYSA-N
XLogP4.25
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-2H-indazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate?
The IUPAC name of 3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate (CID 15300999) is 3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate.
What is the SMILES notation for 3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate?
The canonical SMILES for 3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate is O=C(Nc1ccc2c(c1)OCO2)OCCCN1CCC(c2[nH]nc3cc(F)ccc23)CC1.
What is the InChIKey of 3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate?
The InChIKey is BJFXGZZAVIAPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4/c24-16-2-4-18-19(12-16)26-27-22(18)15-6-9-28(10-7-15)8-1-11-30-23(29)25-17-3-5-20-21(13-17)32-14-31-20/h2-5,12-13,15H,1,6-11,14H2,(H,25,29)(H,26,27).
What are the key properties of 3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate?
3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate has a molecular weight of 440.48 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-fluoro-2H-indazol-3-yl)piperidin-1-yl]propyl N-(1,3-benzodioxol-5-yl)carbamate is sourced from PubChem (CID 15300999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).