N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-fluorobenzamide

C20H20BrFN2O — CID 162674165

IUPACN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-fluorobenzamide
SMILESO=C(NCC12CC(CN1Cc1ccccc1)C2)c1ccc(Br)c(F)c1
InChIInChI=1S/C20H20BrFN2O/c21-17-7-6-16(8-18(17)22)19(25)23-13-20-9-15(10-20)12-24(20)11-14-4-2-1-3-5-14/h1-8,15H,9-13H2,(H,23,25)
InChIKeySYVQTUXDCKYHND-UHFFFAOYSA-N
MW403.30 g/mol
LogP3.98
Rot. Bonds5

About N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-fluorobenzamide

N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-fluorobenzamide (PubChem CID 162674165) has the molecular formula C20H20BrFN2O and a molecular weight of 403.30 g/mol. Its IUPAC name is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-fluorobenzamide
PubChem CID162674165
Molecular FormulaC20H20BrFN2O
Molecular Weight403.30 g/mol
Exact Mass402.07
IUPAC NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-fluorobenzamide
SMILESO=C(NCC12CC(CN1Cc1ccccc1)C2)c1ccc(Br)c(F)c1
InChIInChI=1S/C20H20BrFN2O/c21-17-7-6-16(8-18(17)22)19(25)23-13-20-9-15(10-20)12-24(20)11-14-4-2-1-3-5-14/h1-8,15H,9-13H2,(H,23,25)
InChIKeySYVQTUXDCKYHND-UHFFFAOYSA-N
XLogP3.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-fluorobenzamide?
The IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-fluorobenzamide (CID 162674165) is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-fluorobenzamide.
What is the SMILES notation for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-fluorobenzamide?
The canonical SMILES for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-fluorobenzamide is O=C(NCC12CC(CN1Cc1ccccc1)C2)c1ccc(Br)c(F)c1.
What is the InChIKey of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-fluorobenzamide?
The InChIKey is SYVQTUXDCKYHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN2O/c21-17-7-6-16(8-18(17)22)19(25)23-13-20-9-15(10-20)12-24(20)11-14-4-2-1-3-5-14/h1-8,15H,9-13H2,(H,23,25).
What are the key properties of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-fluorobenzamide?
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-fluorobenzamide has a molecular weight of 403.30 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-fluorobenzamide is sourced from PubChem (CID 162674165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).