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

C20H21NO2 — CID 171972864

IUPAC4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenol
SMILESOc1ccc(C2=CC3COCC(C2)N3Cc2ccccc2)cc1
InChIInChI=1S/C20H21NO2/c22-20-8-6-16(7-9-20)17-10-18-13-23-14-19(11-17)21(18)12-15-4-2-1-3-5-15/h1-10,18-19,22H,11-14H2
InChIKeyGNRIRVFDLQHMQR-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.45
Rot. Bonds3

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

4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenol (PubChem CID 171972864) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenol.

Molecular Properties

Compound Name4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenol
PubChem CID171972864
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenol
SMILESOc1ccc(C2=CC3COCC(C2)N3Cc2ccccc2)cc1
InChIInChI=1S/C20H21NO2/c22-20-8-6-16(7-9-20)17-10-18-13-23-14-19(11-17)21(18)12-15-4-2-1-3-5-15/h1-10,18-19,22H,11-14H2
InChIKeyGNRIRVFDLQHMQR-UHFFFAOYSA-N
XLogP3.45
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-benzyl-7-(4-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971558
9-benzyl-7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969645
9-benzyl-7-(4-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171971021
9-benzyl-7-(furan-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171974416
9-benzyl-7-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972810
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
9-benzyl-7-[4-(difluoromethyl)-3-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969606
N-[3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenyl]acetamide
CID 171970019
9-benzyl-7-(1H-inden-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171970797
9-benzyl-7-(6-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972964
9-benzyl-7-quinolin-7-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171970101

Frequently Asked Questions

What is the IUPAC name of 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenol?
The IUPAC name of 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenol (CID 171972864) is 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenol.
What is the SMILES notation for 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenol?
The canonical SMILES for 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenol is Oc1ccc(C2=CC3COCC(C2)N3Cc2ccccc2)cc1.
What is the InChIKey of 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenol?
The InChIKey is GNRIRVFDLQHMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c22-20-8-6-16(7-9-20)17-10-18-13-23-14-19(11-17)21(18)12-15-4-2-1-3-5-15/h1-10,18-19,22H,11-14H2.
What are the key properties of 4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenol?
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenol has a molecular weight of 307.39 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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)phenol is sourced from PubChem (CID 171972864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).