2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide

C22H24F2N4O3 — CID 86771111

IUPAC2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide
SMILESO=C(NCC1CN(C(=O)Nc2ccccc2)C2CCN1C2)c1cccc(OC(F)F)c1
InChIInChI=1S/C22H24F2N4O3/c23-21(24)31-19-8-4-5-15(11-19)20(29)25-12-18-14-28(17-9-10-27(18)13-17)22(30)26-16-6-2-1-3-7-16/h1-8,11,17-18,21H,9-10,12-14H2,(H,25,29)(H,26,30)
InChIKeyBZTSCKFYAOXKJV-UHFFFAOYSA-N
MW430.46 g/mol
LogP3.01
Rot. Bonds6

About 2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide

2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide (PubChem CID 86771111) has the molecular formula C22H24F2N4O3 and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide.

Molecular Properties

Compound Name2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide
PubChem CID86771111
Molecular FormulaC22H24F2N4O3
Molecular Weight430.46 g/mol
Exact Mass430.18
IUPAC Name2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide
SMILESO=C(NCC1CN(C(=O)Nc2ccccc2)C2CCN1C2)c1cccc(OC(F)F)c1
InChIInChI=1S/C22H24F2N4O3/c23-21(24)31-19-8-4-5-15(11-19)20(29)25-12-18-14-28(17-9-10-27(18)13-17)22(30)26-16-6-2-1-3-7-16/h1-8,11,17-18,21H,9-10,12-14H2,(H,25,29)(H,26,30)
InChIKeyBZTSCKFYAOXKJV-UHFFFAOYSA-N
XLogP3.01
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide?
The IUPAC name of 2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide (CID 86771111) is 2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide.
What is the SMILES notation for 2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide?
The canonical SMILES for 2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide is O=C(NCC1CN(C(=O)Nc2ccccc2)C2CCN1C2)c1cccc(OC(F)F)c1.
What is the InChIKey of 2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide?
The InChIKey is BZTSCKFYAOXKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O3/c23-21(24)31-19-8-4-5-15(11-19)20(29)25-12-18-14-28(17-9-10-27(18)13-17)22(30)26-16-6-2-1-3-7-16/h1-8,11,17-18,21H,9-10,12-14H2,(H,25,29)(H,26,30).
What are the key properties of 2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide?
2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide has a molecular weight of 430.46 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-N-phenyl-1,4-diazabicyclo[3.2.1]octane-4-carboxamide is sourced from PubChem (CID 86771111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).