7-(1-benzofuran-3-yl)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene

C22H21NO2 — CID 171970808

IUPAC7-(1-benzofuran-3-yl)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESC1=C(c2coc3ccccc23)CC2COCC1N2Cc1ccccc1
InChIInChI=1S/C22H21NO2/c1-2-6-16(7-3-1)12-23-18-10-17(11-19(23)14-24-13-18)21-15-25-22-9-5-4-8-20(21)22/h1-10,15,18-19H,11-14H2
InChIKeyHATPXRGSTQVTNL-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.49
Rot. Bonds3

About 7-(1-benzofuran-3-yl)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene

7-(1-benzofuran-3-yl)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171970808) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 7-(1-benzofuran-3-yl)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name7-(1-benzofuran-3-yl)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171970808
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name7-(1-benzofuran-3-yl)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESC1=C(c2coc3ccccc23)CC2COCC1N2Cc1ccccc1
InChIInChI=1S/C22H21NO2/c1-2-6-16(7-3-1)12-23-18-10-17(11-19(23)14-24-13-18)21-15-25-22-9-5-4-8-20(21)22/h1-10,15,18-19H,11-14H2
InChIKeyHATPXRGSTQVTNL-UHFFFAOYSA-N
XLogP4.49
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-benzyl-7-(furan-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171974416
9-benzyl-7-quinolin-5-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171970107
9-benzyl-7-(2-methylsulfanylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971490
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-(6-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972964
9-benzyl-7-(2-fluoro-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972962
9-benzyl-7-(5-chloro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971489
9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971558
9-benzyl-7-(2,5-dichloro-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971757
9-benzyl-7-(2-fluoro-5-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971478
9-benzyl-7-(4-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971021

Frequently Asked Questions

What is the IUPAC name of 7-(1-benzofuran-3-yl)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 7-(1-benzofuran-3-yl)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171970808) is 7-(1-benzofuran-3-yl)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 7-(1-benzofuran-3-yl)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 7-(1-benzofuran-3-yl)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene is C1=C(c2coc3ccccc23)CC2COCC1N2Cc1ccccc1.
What is the InChIKey of 7-(1-benzofuran-3-yl)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is HATPXRGSTQVTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-2-6-16(7-3-1)12-23-18-10-17(11-19(23)14-24-13-18)21-15-25-22-9-5-4-8-20(21)22/h1-10,15,18-19H,11-14H2.
What are the key properties of 7-(1-benzofuran-3-yl)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
7-(1-benzofuran-3-yl)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 331.42 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-benzofuran-3-yl)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171970808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).