3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dibromophenyl)methanone

C14H16Br2N2O — CID 107973543

IUPAC3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dibromophenyl)methanone
SMILESO=C(c1cc(Br)cc(Br)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H16Br2N2O/c15-10-5-9(6-11(16)7-10)14(19)18-4-3-12-1-2-13(8-18)17-12/h5-7,12-13,17H,1-4,8H2
InChIKeyNDIGCHVLVTVVNF-UHFFFAOYSA-N
MW388.10 g/mol
LogP3.18
Rot. Bonds1

About 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dibromophenyl)methanone

3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dibromophenyl)methanone (PubChem CID 107973543) has the molecular formula C14H16Br2N2O and a molecular weight of 388.10 g/mol. Its IUPAC name is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dibromophenyl)methanone.

Molecular Properties

Compound Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dibromophenyl)methanone
PubChem CID107973543
Molecular FormulaC14H16Br2N2O
Molecular Weight388.10 g/mol
Exact Mass385.96
IUPAC Name3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dibromophenyl)methanone
SMILESO=C(c1cc(Br)cc(Br)c1)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H16Br2N2O/c15-10-5-9(6-11(16)7-10)14(19)18-4-3-12-1-2-13(8-18)17-12/h5-7,12-13,17H,1-4,8H2
InChIKeyNDIGCHVLVTVVNF-UHFFFAOYSA-N
XLogP3.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.10
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone
CID 81482499
(5-bromo-2-chlorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638411
(4-bromo-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81483261
(3-bromo-4-ethoxy-5-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119634884
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-fluorophenyl)methanone;hydrochloride
CID 86780037
3,9-diazabicyclo[4.2.1]nonan-3-yl-(5-hydroxy-3-pyridinyl)methanone
CID 115313946
(5-bromo-2-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119635913
[3-(bromomethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 107974926
5-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2,3-dimethylbenzenesulfonamide
CID 119638653
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-fluoro-5-nitrophenyl)methanone
CID 81486327
(4-chloro-3-iodophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119639188
(2-bromo-5-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81483550

Frequently Asked Questions

What is the IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dibromophenyl)methanone?
The IUPAC name of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dibromophenyl)methanone (CID 107973543) is 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dibromophenyl)methanone.
What is the SMILES notation for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dibromophenyl)methanone?
The canonical SMILES for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dibromophenyl)methanone is O=C(c1cc(Br)cc(Br)c1)N1CCC2CCC(C1)N2.
What is the InChIKey of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dibromophenyl)methanone?
The InChIKey is NDIGCHVLVTVVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2N2O/c15-10-5-9(6-11(16)7-10)14(19)18-4-3-12-1-2-13(8-18)17-12/h5-7,12-13,17H,1-4,8H2.
What are the key properties of 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dibromophenyl)methanone?
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dibromophenyl)methanone has a molecular weight of 388.10 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dibromophenyl)methanone is sourced from PubChem (CID 107973543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).