(1S,5R)-3-(3-fluorophenyl)-N-(5-methyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide

C25H33FN2O — CID 70661628

IUPAC(1S,5R)-3-(3-fluorophenyl)-N-(5-methyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCC12CC3CC(C1)C(NC(=O)N1[C@@H]4CC[C@H]1CC(c1cccc(F)c1)C4)C(C3)C2
InChIInChI=1S/C25H33FN2O/c1-25-12-15-7-18(13-25)23(19(8-15)14-25)27-24(29)28-21-5-6-22(28)11-17(10-21)16-3-2-4-20(26)9-16/h2-4,9,15,17-19,21-23H,5-8,10-14H2,1H3,(H,27,29)/t15?,17?,18?,19?,21-,22+,23?,25?
InChIKeyQRFXXUUNELPDPR-LZFBUDSBSA-N
MW396.55 g/mol
LogP5.46
Rot. Bonds2

About (1S,5R)-3-(3-fluorophenyl)-N-(5-methyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide

(1S,5R)-3-(3-fluorophenyl)-N-(5-methyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 70661628) has the molecular formula C25H33FN2O and a molecular weight of 396.55 g/mol. Its IUPAC name is (1S,5R)-3-(3-fluorophenyl)-N-(5-methyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(1S,5R)-3-(3-fluorophenyl)-N-(5-methyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID70661628
Molecular FormulaC25H33FN2O
Molecular Weight396.55 g/mol
Exact Mass396.26
IUPAC Name(1S,5R)-3-(3-fluorophenyl)-N-(5-methyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCC12CC3CC(C1)C(NC(=O)N1[C@@H]4CC[C@H]1CC(c1cccc(F)c1)C4)C(C3)C2
InChIInChI=1S/C25H33FN2O/c1-25-12-15-7-18(13-25)23(19(8-15)14-25)27-24(29)28-21-5-6-22(28)11-17(10-21)16-3-2-4-20(26)9-16/h2-4,9,15,17-19,21-23H,5-8,10-14H2,1H3,(H,27,29)/t15?,17?,18?,19?,21-,22+,23?,25?
InChIKeyQRFXXUUNELPDPR-LZFBUDSBSA-N
XLogP5.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.55
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(3-fluorophenyl)-N-(5-methyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (1S,5R)-3-(3-fluorophenyl)-N-(5-methyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 70661628) is (1S,5R)-3-(3-fluorophenyl)-N-(5-methyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (1S,5R)-3-(3-fluorophenyl)-N-(5-methyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (1S,5R)-3-(3-fluorophenyl)-N-(5-methyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide is CC12CC3CC(C1)C(NC(=O)N1[C@@H]4CC[C@H]1CC(c1cccc(F)c1)C4)C(C3)C2.
What is the InChIKey of (1S,5R)-3-(3-fluorophenyl)-N-(5-methyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is QRFXXUUNELPDPR-LZFBUDSBSA-N. The full InChI is InChI=1S/C25H33FN2O/c1-25-12-15-7-18(13-25)23(19(8-15)14-25)27-24(29)28-21-5-6-22(28)11-17(10-21)16-3-2-4-20(26)9-16/h2-4,9,15,17-19,21-23H,5-8,10-14H2,1H3,(H,27,29)/t15?,17?,18?,19?,21-,22+,23?,25?.
What are the key properties of (1S,5R)-3-(3-fluorophenyl)-N-(5-methyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
(1S,5R)-3-(3-fluorophenyl)-N-(5-methyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 396.55 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(3-fluorophenyl)-N-(5-methyl-2-adamantyl)-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 70661628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).