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

C23H25FN4O2 — CID 69400867

IUPAC4-cyano-N-[2-[7-[(4-fluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide
SMILESN#Cc1ccc(C(=O)NCCN2CC3CN(Cc4ccc(F)cc4)CC(C2)O3)cc1
InChIInChI=1S/C23H25FN4O2/c24-20-7-3-18(4-8-20)12-28-15-21-13-27(14-22(16-28)30-21)10-9-26-23(29)19-5-1-17(11-25)2-6-19/h1-8,21-22H,9-10,12-16H2,(H,26,29)
InChIKeyBYNDMGXKFNTOJU-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.01
Rot. Bonds6

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

4-cyano-N-[2-[7-[(4-fluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide (PubChem CID 69400867) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-cyano-N-[2-[7-[(4-fluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[2-[7-[(4-fluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide
PubChem CID69400867
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name4-cyano-N-[2-[7-[(4-fluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide
SMILESN#Cc1ccc(C(=O)NCCN2CC3CN(Cc4ccc(F)cc4)CC(C2)O3)cc1
InChIInChI=1S/C23H25FN4O2/c24-20-7-3-18(4-8-20)12-28-15-21-13-27(14-22(16-28)30-21)10-9-26-23(29)19-5-1-17(11-25)2-6-19/h1-8,21-22H,9-10,12-16H2,(H,26,29)
InChIKeyBYNDMGXKFNTOJU-UHFFFAOYSA-N
XLogP2.01
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-[7-[(4-fluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide?
The IUPAC name of 4-cyano-N-[2-[7-[(4-fluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide (CID 69400867) is 4-cyano-N-[2-[7-[(4-fluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide.
What is the SMILES notation for 4-cyano-N-[2-[7-[(4-fluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide?
The canonical SMILES for 4-cyano-N-[2-[7-[(4-fluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide is N#Cc1ccc(C(=O)NCCN2CC3CN(Cc4ccc(F)cc4)CC(C2)O3)cc1.
What is the InChIKey of 4-cyano-N-[2-[7-[(4-fluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide?
The InChIKey is BYNDMGXKFNTOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c24-20-7-3-18(4-8-20)12-28-15-21-13-27(14-22(16-28)30-21)10-9-26-23(29)19-5-1-17(11-25)2-6-19/h1-8,21-22H,9-10,12-16H2,(H,26,29).
What are the key properties of 4-cyano-N-[2-[7-[(4-fluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide?
4-cyano-N-[2-[7-[(4-fluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide has a molecular weight of 408.48 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-[7-[(4-fluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide is sourced from PubChem (CID 69400867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).