2-[(5-bromo-2-pyridinyl)methyl]-5-[(3,4-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane

C18H18BrF2N3 — CID 172902247

IUPAC2-[(5-bromo-2-pyridinyl)methyl]-5-[(3,4-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESFc1ccc(CN2CC3CC2CN3Cc2ccc(Br)cn2)cc1F
InChIInChI=1S/C18H18BrF2N3/c19-13-2-3-14(22-7-13)9-24-11-15-6-16(24)10-23(15)8-12-1-4-17(20)18(21)5-12/h1-5,7,15-16H,6,8-11H2
InChIKeyZZWOXVYJTWHKQS-UHFFFAOYSA-N
MW394.26 g/mol
LogP3.58
Rot. Bonds4

About 2-[(5-bromo-2-pyridinyl)methyl]-5-[(3,4-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane

2-[(5-bromo-2-pyridinyl)methyl]-5-[(3,4-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 172902247) has the molecular formula C18H18BrF2N3 and a molecular weight of 394.26 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)methyl]-5-[(3,4-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)methyl]-5-[(3,4-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID172902247
Molecular FormulaC18H18BrF2N3
Molecular Weight394.26 g/mol
Exact Mass393.07
IUPAC Name2-[(5-bromo-2-pyridinyl)methyl]-5-[(3,4-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESFc1ccc(CN2CC3CC2CN3Cc2ccc(Br)cn2)cc1F
InChIInChI=1S/C18H18BrF2N3/c19-13-2-3-14(22-7-13)9-24-11-15-6-16(24)10-23(15)8-12-1-4-17(20)18(21)5-12/h1-5,7,15-16H,6,8-11H2
InChIKeyZZWOXVYJTWHKQS-UHFFFAOYSA-N
XLogP3.58
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)methyl]-5-[(3,4-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)methyl]-5-[(3,4-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane (CID 172902247) is 2-[(5-bromo-2-pyridinyl)methyl]-5-[(3,4-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)methyl]-5-[(3,4-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)methyl]-5-[(3,4-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane is Fc1ccc(CN2CC3CC2CN3Cc2ccc(Br)cn2)cc1F.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)methyl]-5-[(3,4-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is ZZWOXVYJTWHKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF2N3/c19-13-2-3-14(22-7-13)9-24-11-15-6-16(24)10-23(15)8-12-1-4-17(20)18(21)5-12/h1-5,7,15-16H,6,8-11H2.
What are the key properties of 2-[(5-bromo-2-pyridinyl)methyl]-5-[(3,4-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
2-[(5-bromo-2-pyridinyl)methyl]-5-[(3,4-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 394.26 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)methyl]-5-[(3,4-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 172902247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).