(7-benzoyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone

C23H26N2O3 — CID 1212095

IUPAC(7-benzoyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone
SMILESCC12CN(C(=O)c3ccccc3)CC(C)(CN(C(=O)c3ccccc3)C1)C2O
InChIInChI=1S/C23H26N2O3/c1-22-13-24(19(26)17-9-5-3-6-10-17)15-23(2,21(22)28)16-25(14-22)20(27)18-11-7-4-8-12-18/h3-12,21,28H,13-16H2,1-2H3
InChIKeyIDCSQVZKEKQZDW-UHFFFAOYSA-N
MW378.47 g/mol
LogP2.67
Rot. Bonds2

About (7-benzoyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone

(7-benzoyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone (PubChem CID 1212095) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is (7-benzoyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone.

Molecular Properties

Compound Name(7-benzoyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone
PubChem CID1212095
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name(7-benzoyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone
SMILESCC12CN(C(=O)c3ccccc3)CC(C)(CN(C(=O)c3ccccc3)C1)C2O
InChIInChI=1S/C23H26N2O3/c1-22-13-24(19(26)17-9-5-3-6-10-17)15-23(2,21(22)28)16-25(14-22)20(27)18-11-7-4-8-12-18/h3-12,21,28H,13-16H2,1-2H3
InChIKeyIDCSQVZKEKQZDW-UHFFFAOYSA-N
XLogP2.67
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7-benzoyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone?
The IUPAC name of (7-benzoyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone (CID 1212095) is (7-benzoyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone.
What is the SMILES notation for (7-benzoyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone?
The canonical SMILES for (7-benzoyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone is CC12CN(C(=O)c3ccccc3)CC(C)(CN(C(=O)c3ccccc3)C1)C2O.
What is the InChIKey of (7-benzoyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone?
The InChIKey is IDCSQVZKEKQZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-22-13-24(19(26)17-9-5-3-6-10-17)15-23(2,21(22)28)16-25(14-22)20(27)18-11-7-4-8-12-18/h3-12,21,28H,13-16H2,1-2H3.
What are the key properties of (7-benzoyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone?
(7-benzoyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone has a molecular weight of 378.47 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-benzoyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-phenylmethanone is sourced from PubChem (CID 1212095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).