N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide

C24H29FN2O3 — CID 23277137

IUPACN-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)NC2CC3CCCC(C2)N3Cc2ccc(F)cc2)c1OC
InChIInChI=1S/C24H29FN2O3/c1-29-22-8-4-7-21(23(22)30-2)24(28)26-18-13-19-5-3-6-20(14-18)27(19)15-16-9-11-17(25)12-10-16/h4,7-12,18-20H,3,5-6,13-15H2,1-2H3,(H,26,28)
InChIKeyVGOAURMKLDUSEO-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.16
Rot. Bonds6

About N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide

N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide (PubChem CID 23277137) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide
PubChem CID23277137
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC NameN-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)NC2CC3CCCC(C2)N3Cc2ccc(F)cc2)c1OC
InChIInChI=1S/C24H29FN2O3/c1-29-22-8-4-7-21(23(22)30-2)24(28)26-18-13-19-5-3-6-20(14-18)27(19)15-16-9-11-17(25)12-10-16/h4,7-12,18-20H,3,5-6,13-15H2,1-2H3,(H,26,28)
InChIKeyVGOAURMKLDUSEO-UHFFFAOYSA-N
XLogP4.16
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide?
The IUPAC name of N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide (CID 23277137) is N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide.
What is the SMILES notation for N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide?
The canonical SMILES for N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide is COc1cccc(C(=O)NC2CC3CCCC(C2)N3Cc2ccc(F)cc2)c1OC.
What is the InChIKey of N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide?
The InChIKey is VGOAURMKLDUSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-29-22-8-4-7-21(23(22)30-2)24(28)26-18-13-19-5-3-6-20(14-18)27(19)15-16-9-11-17(25)12-10-16/h4,7-12,18-20H,3,5-6,13-15H2,1-2H3,(H,26,28).
What are the key properties of N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide?
N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide has a molecular weight of 412.51 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(4-fluorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 23277137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).