4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-phenylmethoxybenzonitrile

C28H26N2O2 — CID 171967142

IUPAC4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-phenylmethoxybenzonitrile
SMILESN#Cc1ccc(C2=CC3COCC(C2)N3Cc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C28H26N2O2/c29-16-24-12-11-23(15-28(24)32-18-22-9-5-2-6-10-22)25-13-26-19-31-20-27(14-25)30(26)17-21-7-3-1-4-8-21/h1-13,15,26-27H,14,17-20H2
InChIKeyACDTWWCGHZWLAI-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.19
Rot. Bonds6

About 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-phenylmethoxybenzonitrile

4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-phenylmethoxybenzonitrile (PubChem CID 171967142) has the molecular formula C28H26N2O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-phenylmethoxybenzonitrile
PubChem CID171967142
Molecular FormulaC28H26N2O2
Molecular Weight422.53 g/mol
Exact Mass422.20
IUPAC Name4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-phenylmethoxybenzonitrile
SMILESN#Cc1ccc(C2=CC3COCC(C2)N3Cc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C28H26N2O2/c29-16-24-12-11-23(15-28(24)32-18-22-9-5-2-6-10-22)25-13-26-19-31-20-27(14-25)30(26)17-21-7-3-1-4-8-21/h1-13,15,26-27H,14,17-20H2
InChIKeyACDTWWCGHZWLAI-UHFFFAOYSA-N
XLogP5.19
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-phenylmethoxybenzonitrile with MolForge

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Related Compounds

2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzonitrile
CID 171971779
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenol
CID 171972864
9-benzyl-7-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972810
9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971558
9-benzyl-7-(furan-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171974416
9-benzyl-7-quinolin-7-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171970101
5-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-fluorobenzonitrile
CID 171971806
9-benzyl-7-(4-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971021
9-benzyl-7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969645
3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-4-methylbenzonitrile
CID 171971243
9-benzyl-7-[3,5-bis(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171967453
9-benzyl-7-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969152

Frequently Asked Questions

What is the IUPAC name of 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-phenylmethoxybenzonitrile?
The IUPAC name of 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-phenylmethoxybenzonitrile (CID 171967142) is 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-phenylmethoxybenzonitrile.
What is the SMILES notation for 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-phenylmethoxybenzonitrile?
The canonical SMILES for 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-phenylmethoxybenzonitrile is N#Cc1ccc(C2=CC3COCC(C2)N3Cc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-phenylmethoxybenzonitrile?
The InChIKey is ACDTWWCGHZWLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O2/c29-16-24-12-11-23(15-28(24)32-18-22-9-5-2-6-10-22)25-13-26-19-31-20-27(14-25)30(26)17-21-7-3-1-4-8-21/h1-13,15,26-27H,14,17-20H2.
What are the key properties of 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-phenylmethoxybenzonitrile?
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-2-phenylmethoxybenzonitrile has a molecular weight of 422.53 g/mol, XLogP of 5.19, 6 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]non-6-en-7-yl)-2-phenylmethoxybenzonitrile is sourced from PubChem (CID 171967142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).