1-[(5S)-6-(4-bromophenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one

C19H27BrN2O2 — CID 158236636

IUPAC1-[(5S)-6-(4-bromophenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one
SMILESCC1(C)CC2CN(C(=O)CCCO)C[C@H]1N(c1ccc(Br)cc1)C2
InChIInChI=1S/C19H27BrN2O2/c1-19(2)10-14-11-21(18(24)4-3-9-23)13-17(19)22(12-14)16-7-5-15(20)6-8-16/h5-8,14,17,23H,3-4,9-13H2,1-2H3/t14?,17-/m1/s1
InChIKeyGFASUHUKIDTGCV-FBMWCMRBSA-N
MW395.34 g/mol
LogP3.28
Rot. Bonds4

About 1-[(5S)-6-(4-bromophenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one

1-[(5S)-6-(4-bromophenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one (PubChem CID 158236636) has the molecular formula C19H27BrN2O2 and a molecular weight of 395.34 g/mol. Its IUPAC name is 1-[(5S)-6-(4-bromophenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one.

Molecular Properties

Compound Name1-[(5S)-6-(4-bromophenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one
PubChem CID158236636
Molecular FormulaC19H27BrN2O2
Molecular Weight395.34 g/mol
Exact Mass394.13
IUPAC Name1-[(5S)-6-(4-bromophenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one
SMILESCC1(C)CC2CN(C(=O)CCCO)C[C@H]1N(c1ccc(Br)cc1)C2
InChIInChI=1S/C19H27BrN2O2/c1-19(2)10-14-11-21(18(24)4-3-9-23)13-17(19)22(12-14)16-7-5-15(20)6-8-16/h5-8,14,17,23H,3-4,9-13H2,1-2H3/t14?,17-/m1/s1
InChIKeyGFASUHUKIDTGCV-FBMWCMRBSA-N
XLogP3.28
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-6-(4-bromophenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one?
The IUPAC name of 1-[(5S)-6-(4-bromophenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one (CID 158236636) is 1-[(5S)-6-(4-bromophenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one.
What is the SMILES notation for 1-[(5S)-6-(4-bromophenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one?
The canonical SMILES for 1-[(5S)-6-(4-bromophenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one is CC1(C)CC2CN(C(=O)CCCO)C[C@H]1N(c1ccc(Br)cc1)C2.
What is the InChIKey of 1-[(5S)-6-(4-bromophenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one?
The InChIKey is GFASUHUKIDTGCV-FBMWCMRBSA-N. The full InChI is InChI=1S/C19H27BrN2O2/c1-19(2)10-14-11-21(18(24)4-3-9-23)13-17(19)22(12-14)16-7-5-15(20)6-8-16/h5-8,14,17,23H,3-4,9-13H2,1-2H3/t14?,17-/m1/s1.
What are the key properties of 1-[(5S)-6-(4-bromophenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one?
1-[(5S)-6-(4-bromophenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one has a molecular weight of 395.34 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-6-(4-bromophenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-hydroxybutan-1-one is sourced from PubChem (CID 158236636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).