N-[(4-cyano-2-fluorophenyl)methyl]-2-[7-(2-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide

C24H27FN4O2 — CID 25000804

IUPACN-[(4-cyano-2-fluorophenyl)methyl]-2-[7-(2-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
SMILESN#Cc1ccc(CNC(=O)CN2CC3CN(CCc4ccccc4)CC(C2)O3)c(F)c1
InChIInChI=1S/C24H27FN4O2/c25-23-10-19(11-26)6-7-20(23)12-27-24(30)17-29-15-21-13-28(14-22(16-29)31-21)9-8-18-4-2-1-3-5-18/h1-7,10,21-22H,8-9,12-17H2,(H,27,30)
InChIKeyNZMPPQQDTNUCNQ-UHFFFAOYSA-N
MW422.50 g/mol
LogP1.94
Rot. Bonds7

About N-[(4-cyano-2-fluorophenyl)methyl]-2-[7-(2-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide

N-[(4-cyano-2-fluorophenyl)methyl]-2-[7-(2-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide (PubChem CID 25000804) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is N-[(4-cyano-2-fluorophenyl)methyl]-2-[7-(2-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(4-cyano-2-fluorophenyl)methyl]-2-[7-(2-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
PubChem CID25000804
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC NameN-[(4-cyano-2-fluorophenyl)methyl]-2-[7-(2-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
SMILESN#Cc1ccc(CNC(=O)CN2CC3CN(CCc4ccccc4)CC(C2)O3)c(F)c1
InChIInChI=1S/C24H27FN4O2/c25-23-10-19(11-26)6-7-20(23)12-27-24(30)17-29-15-21-13-28(14-22(16-29)31-21)9-8-18-4-2-1-3-5-18/h1-7,10,21-22H,8-9,12-17H2,(H,27,30)
InChIKeyNZMPPQQDTNUCNQ-UHFFFAOYSA-N
XLogP1.94
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyano-2-fluorophenyl)methyl]-2-[7-(2-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?
The IUPAC name of N-[(4-cyano-2-fluorophenyl)methyl]-2-[7-(2-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide (CID 25000804) is N-[(4-cyano-2-fluorophenyl)methyl]-2-[7-(2-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide.
What is the SMILES notation for N-[(4-cyano-2-fluorophenyl)methyl]-2-[7-(2-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?
The canonical SMILES for N-[(4-cyano-2-fluorophenyl)methyl]-2-[7-(2-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide is N#Cc1ccc(CNC(=O)CN2CC3CN(CCc4ccccc4)CC(C2)O3)c(F)c1.
What is the InChIKey of N-[(4-cyano-2-fluorophenyl)methyl]-2-[7-(2-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?
The InChIKey is NZMPPQQDTNUCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O2/c25-23-10-19(11-26)6-7-20(23)12-27-24(30)17-29-15-21-13-28(14-22(16-29)31-21)9-8-18-4-2-1-3-5-18/h1-7,10,21-22H,8-9,12-17H2,(H,27,30).
What are the key properties of N-[(4-cyano-2-fluorophenyl)methyl]-2-[7-(2-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide?
N-[(4-cyano-2-fluorophenyl)methyl]-2-[7-(2-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide has a molecular weight of 422.50 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyano-2-fluorophenyl)methyl]-2-[7-(2-phenylethyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide is sourced from PubChem (CID 25000804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).