9-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[5-phenyl-2-(3-phenylpropyl)pentyl]-3,9-diazabicyclo[3.3.1]nonan-2-one

C38H46F2N2O5 — CID 10146193

IUPAC9-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[5-phenyl-2-(3-phenylpropyl)pentyl]-3,9-diazabicyclo[3.3.1]nonan-2-one
SMILESCOc1cc(C(F)(F)C(=O)N2C3CCCC2C(=O)N(CC(CCCc2ccccc2)CCCc2ccccc2)C3)cc(OC)c1OC
InChIInChI=1S/C38H46F2N2O5/c1-45-33-23-30(24-34(46-2)35(33)47-3)38(39,40)37(44)42-31-21-12-22-32(42)36(43)41(26-31)25-29(19-10-17-27-13-6-4-7-14-27)20-11-18-28-15-8-5-9-16-28/h4-9,13-16,23-24,29,31-32H,10-12,17-22,25-26H2,1-3H3
InChIKeyNNFNOGYNGDHERT-UHFFFAOYSA-N
MW648.79 g/mol
LogP7.06
Rot. Bonds15

About 9-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[5-phenyl-2-(3-phenylpropyl)pentyl]-3,9-diazabicyclo[3.3.1]nonan-2-one

9-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[5-phenyl-2-(3-phenylpropyl)pentyl]-3,9-diazabicyclo[3.3.1]nonan-2-one (PubChem CID 10146193) has the molecular formula C38H46F2N2O5 and a molecular weight of 648.79 g/mol. Its IUPAC name is 9-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[5-phenyl-2-(3-phenylpropyl)pentyl]-3,9-diazabicyclo[3.3.1]nonan-2-one.

Molecular Properties

Compound Name9-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[5-phenyl-2-(3-phenylpropyl)pentyl]-3,9-diazabicyclo[3.3.1]nonan-2-one
PubChem CID10146193
Molecular FormulaC38H46F2N2O5
Molecular Weight648.79 g/mol
Exact Mass648.34
IUPAC Name9-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[5-phenyl-2-(3-phenylpropyl)pentyl]-3,9-diazabicyclo[3.3.1]nonan-2-one
SMILESCOc1cc(C(F)(F)C(=O)N2C3CCCC2C(=O)N(CC(CCCc2ccccc2)CCCc2ccccc2)C3)cc(OC)c1OC
InChIInChI=1S/C38H46F2N2O5/c1-45-33-23-30(24-34(46-2)35(33)47-3)38(39,40)37(44)42-31-21-12-22-32(42)36(43)41(26-31)25-29(19-10-17-27-13-6-4-7-14-27)20-11-18-28-15-8-5-9-16-28/h4-9,13-16,23-24,29,31-32H,10-12,17-22,25-26H2,1-3H3
InChIKeyNNFNOGYNGDHERT-UHFFFAOYSA-N
XLogP7.06
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.79
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[5-phenyl-2-(3-phenylpropyl)pentyl]-3,9-diazabicyclo[3.3.1]nonan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[5-phenyl-2-(3-phenylpropyl)pentyl]-3,9-diazabicyclo[3.3.1]nonan-2-one?
The IUPAC name of 9-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[5-phenyl-2-(3-phenylpropyl)pentyl]-3,9-diazabicyclo[3.3.1]nonan-2-one (CID 10146193) is 9-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[5-phenyl-2-(3-phenylpropyl)pentyl]-3,9-diazabicyclo[3.3.1]nonan-2-one.
What is the SMILES notation for 9-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[5-phenyl-2-(3-phenylpropyl)pentyl]-3,9-diazabicyclo[3.3.1]nonan-2-one?
The canonical SMILES for 9-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[5-phenyl-2-(3-phenylpropyl)pentyl]-3,9-diazabicyclo[3.3.1]nonan-2-one is COc1cc(C(F)(F)C(=O)N2C3CCCC2C(=O)N(CC(CCCc2ccccc2)CCCc2ccccc2)C3)cc(OC)c1OC.
What is the InChIKey of 9-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[5-phenyl-2-(3-phenylpropyl)pentyl]-3,9-diazabicyclo[3.3.1]nonan-2-one?
The InChIKey is NNFNOGYNGDHERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F2N2O5/c1-45-33-23-30(24-34(46-2)35(33)47-3)38(39,40)37(44)42-31-21-12-22-32(42)36(43)41(26-31)25-29(19-10-17-27-13-6-4-7-14-27)20-11-18-28-15-8-5-9-16-28/h4-9,13-16,23-24,29,31-32H,10-12,17-22,25-26H2,1-3H3.
What are the key properties of 9-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[5-phenyl-2-(3-phenylpropyl)pentyl]-3,9-diazabicyclo[3.3.1]nonan-2-one?
9-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[5-phenyl-2-(3-phenylpropyl)pentyl]-3,9-diazabicyclo[3.3.1]nonan-2-one has a molecular weight of 648.79 g/mol, XLogP of 7.06, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,2-difluoro-2-(3,4,5-trimethoxyphenyl)acetyl]-3-[5-phenyl-2-(3-phenylpropyl)pentyl]-3,9-diazabicyclo[3.3.1]nonan-2-one is sourced from PubChem (CID 10146193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).