9-benzyl-7-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene

C20H20BrNO — CID 171972810

IUPAC9-benzyl-7-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESBrc1cccc(C2=CC3COCC(C2)N3Cc2ccccc2)c1
InChIInChI=1S/C20H20BrNO/c21-18-8-4-7-16(9-18)17-10-19-13-23-14-20(11-17)22(19)12-15-5-2-1-3-6-15/h1-10,19-20H,11-14H2
InChIKeyCHUCHZMJCCVTOD-UHFFFAOYSA-N
MW370.29 g/mol
LogP4.51
Rot. Bonds3

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

9-benzyl-7-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171972810) has the molecular formula C20H20BrNO and a molecular weight of 370.29 g/mol. Its IUPAC name is 9-benzyl-7-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name9-benzyl-7-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171972810
Molecular FormulaC20H20BrNO
Molecular Weight370.29 g/mol
Exact Mass369.07
IUPAC Name9-benzyl-7-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESBrc1cccc(C2=CC3COCC(C2)N3Cc2ccccc2)c1
InChIInChI=1S/C20H20BrNO/c21-18-8-4-7-16(9-18)17-10-19-13-23-14-20(11-17)22(19)12-15-5-2-1-3-6-15/h1-10,19-20H,11-14H2
InChIKeyCHUCHZMJCCVTOD-UHFFFAOYSA-N
XLogP4.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenol
CID 171972864
N-[3-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)phenyl]acetamide
CID 171970019
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-(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
benzyl 7-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969556
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
9-benzyl-7-quinolin-7-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171970101
9-benzyl-7-(6-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171972964

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 9-benzyl-7-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171972810) is 9-benzyl-7-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 9-benzyl-7-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 9-benzyl-7-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene is Brc1cccc(C2=CC3COCC(C2)N3Cc2ccccc2)c1.
What is the InChIKey of 9-benzyl-7-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is CHUCHZMJCCVTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO/c21-18-8-4-7-16(9-18)17-10-19-13-23-14-20(11-17)22(19)12-15-5-2-1-3-6-15/h1-10,19-20H,11-14H2.
What are the key properties of 9-benzyl-7-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
9-benzyl-7-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 370.29 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171972810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).