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

C26H28FN5O3 — CID 25001749

IUPAC2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide
SMILESN#Cc1ccc(CNC(=O)CN2CC3CN(CCCOc4ccc(C#N)cc4F)CC(C2)O3)cc1
InChIInChI=1S/C26H28FN5O3/c27-24-10-21(12-29)6-7-25(24)34-9-1-8-31-14-22-16-32(17-23(15-31)35-22)18-26(33)30-13-20-4-2-19(11-28)3-5-20/h2-7,10,22-23H,1,8-9,13-18H2,(H,30,33)
InChIKeyNOZJWLTVDVSMQQ-UHFFFAOYSA-N
MW477.54 g/mol
LogP2.04
Rot. Bonds9

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

2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide (PubChem CID 25001749) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is 2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide
PubChem CID25001749
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC Name2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide
SMILESN#Cc1ccc(CNC(=O)CN2CC3CN(CCCOc4ccc(C#N)cc4F)CC(C2)O3)cc1
InChIInChI=1S/C26H28FN5O3/c27-24-10-21(12-29)6-7-25(24)34-9-1-8-31-14-22-16-32(17-23(15-31)35-22)18-26(33)30-13-20-4-2-19(11-28)3-5-20/h2-7,10,22-23H,1,8-9,13-18H2,(H,30,33)
InChIKeyNOZJWLTVDVSMQQ-UHFFFAOYSA-N
XLogP2.04
TPSA101.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.04
H-Bond Donors ≤ 51
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 2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide?
The IUPAC name of 2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide (CID 25001749) is 2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide.
What is the SMILES notation for 2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide?
The canonical SMILES for 2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide is N#Cc1ccc(CNC(=O)CN2CC3CN(CCCOc4ccc(C#N)cc4F)CC(C2)O3)cc1.
What is the InChIKey of 2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide?
The InChIKey is NOZJWLTVDVSMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c27-24-10-21(12-29)6-7-25(24)34-9-1-8-31-14-22-16-32(17-23(15-31)35-22)18-26(33)30-13-20-4-2-19(11-28)3-5-20/h2-7,10,22-23H,1,8-9,13-18H2,(H,30,33).
What are the key properties of 2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide?
2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide has a molecular weight of 477.54 g/mol, XLogP of 2.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-N-[(4-cyanophenyl)methyl]acetamide is sourced from PubChem (CID 25001749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).