2-[4-[2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-oxoethyl]phenyl]benzonitrile

C29H28N2O2 — CID 171939420

IUPAC2-[4-[2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-oxoethyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CC(=O)C2CC3COCC(C2)N3Cc2ccccc2)cc1
InChIInChI=1S/C29H28N2O2/c30-17-24-8-4-5-9-28(24)23-12-10-21(11-13-23)14-29(32)25-15-26-19-33-20-27(16-25)31(26)18-22-6-2-1-3-7-22/h1-13,25-27H,14-16,18-20H2
InChIKeyXSYXKQVERXNAJB-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.02
Rot. Bonds6

About 2-[4-[2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-oxoethyl]phenyl]benzonitrile

2-[4-[2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-oxoethyl]phenyl]benzonitrile (PubChem CID 171939420) has the molecular formula C29H28N2O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[4-[2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-oxoethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-oxoethyl]phenyl]benzonitrile
PubChem CID171939420
Molecular FormulaC29H28N2O2
Molecular Weight436.56 g/mol
Exact Mass436.22
IUPAC Name2-[4-[2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-oxoethyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1ccc(CC(=O)C2CC3COCC(C2)N3Cc2ccccc2)cc1
InChIInChI=1S/C29H28N2O2/c30-17-24-8-4-5-9-28(24)23-12-10-21(11-13-23)14-29(32)25-15-26-19-33-20-27(16-25)31(26)18-22-6-2-1-3-7-22/h1-13,25-27H,14-16,18-20H2
InChIKeyXSYXKQVERXNAJB-UHFFFAOYSA-N
XLogP5.02
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-oxoethyl]phenyl]benzonitrile with MolForge

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Related Compounds

1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(4-phenylphenyl)ethanone
CID 171945481
tert-butyl 7-[2-[4-(2-cyanophenyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939422
6-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile
CID 171937813
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(2-phenylphenyl)methanone
CID 171943266
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone
CID 171950841
3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile
CID 171943764
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2,5-difluorobenzonitrile
CID 171939893
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 171937694
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2-methoxybenzonitrile
CID 171939743
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-ethynylphenyl)methanone
CID 171944672
2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzonitrile
CID 171971779
2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-4-(trifluoromethyl)benzonitrile
CID 171942441

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-oxoethyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-oxoethyl]phenyl]benzonitrile (CID 171939420) is 2-[4-[2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-oxoethyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-oxoethyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-oxoethyl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(CC(=O)C2CC3COCC(C2)N3Cc2ccccc2)cc1.
What is the InChIKey of 2-[4-[2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-oxoethyl]phenyl]benzonitrile?
The InChIKey is XSYXKQVERXNAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O2/c30-17-24-8-4-5-9-28(24)23-12-10-21(11-13-23)14-29(32)25-15-26-19-33-20-27(16-25)31(26)18-22-6-2-1-3-7-22/h1-13,25-27H,14-16,18-20H2.
What are the key properties of 2-[4-[2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-oxoethyl]phenyl]benzonitrile?
2-[4-[2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-oxoethyl]phenyl]benzonitrile has a molecular weight of 436.56 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-oxoethyl]phenyl]benzonitrile is sourced from PubChem (CID 171939420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).