4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2,5-difluorobenzonitrile

C22H20F2N2O2 — CID 171939893

IUPAC4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(C(=O)C2CC3COCC(C2)N3Cc2ccccc2)cc1F
InChIInChI=1S/C22H20F2N2O2/c23-20-9-19(21(24)8-16(20)10-25)22(27)15-6-17-12-28-13-18(7-15)26(17)11-14-4-2-1-3-5-14/h1-5,8-9,15,17-18H,6-7,11-13H2
InChIKeyVYCHCUZXSDXZLR-UHFFFAOYSA-N
MW382.41 g/mol
LogP3.70
Rot. Bonds4

About 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2,5-difluorobenzonitrile

4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2,5-difluorobenzonitrile (PubChem CID 171939893) has the molecular formula C22H20F2N2O2 and a molecular weight of 382.41 g/mol. Its IUPAC name is 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2,5-difluorobenzonitrile
PubChem CID171939893
Molecular FormulaC22H20F2N2O2
Molecular Weight382.41 g/mol
Exact Mass382.15
IUPAC Name4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(C(=O)C2CC3COCC(C2)N3Cc2ccccc2)cc1F
InChIInChI=1S/C22H20F2N2O2/c23-20-9-19(21(24)8-16(20)10-25)22(27)15-6-17-12-28-13-18(7-15)26(17)11-14-4-2-1-3-5-14/h1-5,8-9,15,17-18H,6-7,11-13H2
InChIKeyVYCHCUZXSDXZLR-UHFFFAOYSA-N
XLogP3.70
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2,5-difluorobenzonitrile with MolForge

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Related Compounds

2-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile
CID 171939834
2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-4-(trifluoromethyl)benzonitrile
CID 171942441
3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile
CID 171943764
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(3-fluorophenyl)methanone
CID 171950932
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-fluoro-3,5-dimethylphenyl)methanone
CID 171948181
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 171949530
5-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-2-fluorobenzonitrile
CID 171946788
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)-(3,4-difluoro-2-methylphenyl)methanone
CID 171947495
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
CID 171939643
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-methylphenyl)methanone
CID 171950841
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(4-ethynylphenyl)methanone
CID 171944672

Frequently Asked Questions

What is the IUPAC name of 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2,5-difluorobenzonitrile?
The IUPAC name of 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2,5-difluorobenzonitrile (CID 171939893) is 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2,5-difluorobenzonitrile.
What is the SMILES notation for 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2,5-difluorobenzonitrile?
The canonical SMILES for 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2,5-difluorobenzonitrile is N#Cc1cc(F)c(C(=O)C2CC3COCC(C2)N3Cc2ccccc2)cc1F.
What is the InChIKey of 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2,5-difluorobenzonitrile?
The InChIKey is VYCHCUZXSDXZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O2/c23-20-9-19(21(24)8-16(20)10-25)22(27)15-6-17-12-28-13-18(7-15)26(17)11-14-4-2-1-3-5-14/h1-5,8-9,15,17-18H,6-7,11-13H2.
What are the key properties of 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2,5-difluorobenzonitrile?
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2,5-difluorobenzonitrile has a molecular weight of 382.41 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2,5-difluorobenzonitrile is sourced from PubChem (CID 171939893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).