(1S,5R)-3-(5-fluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide

C26H34FN3O2 — CID 70654360

IUPAC(1S,5R)-3-(5-fluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)N1[C@@H]2CC[C@H]1CC(N1CCc3cc(F)ccc31)C2
InChIInChI=1S/C26H34FN3O2/c27-19-1-4-23-16(9-19)5-6-29(23)22-10-20-2-3-21(11-22)30(20)25(31)28-24-17-7-15-8-18(24)14-26(32,12-15)13-17/h1,4,9,15,17-18,20-22,24,32H,2-3,5-8,10-14H2,(H,28,31)/t15?,17?,18?,20-,21+,22?,24?,26?
InChIKeyCJBSWJKUEOFYLL-SGHPXJETSA-N
MW439.58 g/mol
LogP3.83
Rot. Bonds2

About (1S,5R)-3-(5-fluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide

(1S,5R)-3-(5-fluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 70654360) has the molecular formula C26H34FN3O2 and a molecular weight of 439.58 g/mol. Its IUPAC name is (1S,5R)-3-(5-fluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(1S,5R)-3-(5-fluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID70654360
Molecular FormulaC26H34FN3O2
Molecular Weight439.58 g/mol
Exact Mass439.26
IUPAC Name(1S,5R)-3-(5-fluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)N1[C@@H]2CC[C@H]1CC(N1CCc3cc(F)ccc31)C2
InChIInChI=1S/C26H34FN3O2/c27-19-1-4-23-16(9-19)5-6-29(23)22-10-20-2-3-21(11-22)30(20)25(31)28-24-17-7-15-8-18(24)14-26(32,12-15)13-17/h1,4,9,15,17-18,20-22,24,32H,2-3,5-8,10-14H2,(H,28,31)/t15?,17?,18?,20-,21+,22?,24?,26?
InChIKeyCJBSWJKUEOFYLL-SGHPXJETSA-N
XLogP3.83
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(5-fluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (1S,5R)-3-(5-fluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 70654360) is (1S,5R)-3-(5-fluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (1S,5R)-3-(5-fluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (1S,5R)-3-(5-fluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide is O=C(NC1C2CC3CC1CC(O)(C3)C2)N1[C@@H]2CC[C@H]1CC(N1CCc3cc(F)ccc31)C2.
What is the InChIKey of (1S,5R)-3-(5-fluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is CJBSWJKUEOFYLL-SGHPXJETSA-N. The full InChI is InChI=1S/C26H34FN3O2/c27-19-1-4-23-16(9-19)5-6-29(23)22-10-20-2-3-21(11-22)30(20)25(31)28-24-17-7-15-8-18(24)14-26(32,12-15)13-17/h1,4,9,15,17-18,20-22,24,32H,2-3,5-8,10-14H2,(H,28,31)/t15?,17?,18?,20-,21+,22?,24?,26?.
What are the key properties of (1S,5R)-3-(5-fluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
(1S,5R)-3-(5-fluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 439.58 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(5-fluoro-2,3-dihydroindol-1-yl)-N-(5-hydroxy-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 70654360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).