[7-(5-chloro-1,3-benzoxazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-phenylphenyl)methanone

C27H24ClN3O2 — CID 89487882

IUPAC[7-(5-chloro-1,3-benzoxazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-phenylphenyl)methanone
SMILESO=C(c1ccccc1-c1ccccc1)N1CC2CC(C1)CN(c1nc3cc(Cl)ccc3o1)C2
InChIInChI=1S/C27H24ClN3O2/c28-21-10-11-25-24(13-21)29-27(33-25)31-16-18-12-19(17-31)15-30(14-18)26(32)23-9-5-4-8-22(23)20-6-2-1-3-7-20/h1-11,13,18-19H,12,14-17H2
InChIKeyPUCXHQAPELSTQC-UHFFFAOYSA-N
MW457.96 g/mol
LogP5.75
Rot. Bonds3

About [7-(5-chloro-1,3-benzoxazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-phenylphenyl)methanone

[7-(5-chloro-1,3-benzoxazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-phenylphenyl)methanone (PubChem CID 89487882) has the molecular formula C27H24ClN3O2 and a molecular weight of 457.96 g/mol. Its IUPAC name is [7-(5-chloro-1,3-benzoxazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-phenylphenyl)methanone.

Molecular Properties

Compound Name[7-(5-chloro-1,3-benzoxazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-phenylphenyl)methanone
PubChem CID89487882
Molecular FormulaC27H24ClN3O2
Molecular Weight457.96 g/mol
Exact Mass457.16
IUPAC Name[7-(5-chloro-1,3-benzoxazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-phenylphenyl)methanone
SMILESO=C(c1ccccc1-c1ccccc1)N1CC2CC(C1)CN(c1nc3cc(Cl)ccc3o1)C2
InChIInChI=1S/C27H24ClN3O2/c28-21-10-11-25-24(13-21)29-27(33-25)31-16-18-12-19(17-31)15-30(14-18)26(32)23-9-5-4-8-22(23)20-6-2-1-3-7-20/h1-11,13,18-19H,12,14-17H2
InChIKeyPUCXHQAPELSTQC-UHFFFAOYSA-N
XLogP5.75
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.96
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [7-(5-chloro-1,3-benzoxazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-phenylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [7-(5-chloro-1,3-benzoxazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-phenylphenyl)methanone?
The IUPAC name of [7-(5-chloro-1,3-benzoxazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-phenylphenyl)methanone (CID 89487882) is [7-(5-chloro-1,3-benzoxazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-phenylphenyl)methanone.
What is the SMILES notation for [7-(5-chloro-1,3-benzoxazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-phenylphenyl)methanone?
The canonical SMILES for [7-(5-chloro-1,3-benzoxazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-phenylphenyl)methanone is O=C(c1ccccc1-c1ccccc1)N1CC2CC(C1)CN(c1nc3cc(Cl)ccc3o1)C2.
What is the InChIKey of [7-(5-chloro-1,3-benzoxazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-phenylphenyl)methanone?
The InChIKey is PUCXHQAPELSTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O2/c28-21-10-11-25-24(13-21)29-27(33-25)31-16-18-12-19(17-31)15-30(14-18)26(32)23-9-5-4-8-22(23)20-6-2-1-3-7-20/h1-11,13,18-19H,12,14-17H2.
What are the key properties of [7-(5-chloro-1,3-benzoxazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-phenylphenyl)methanone?
[7-(5-chloro-1,3-benzoxazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-phenylphenyl)methanone has a molecular weight of 457.96 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(5-chloro-1,3-benzoxazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2-phenylphenyl)methanone is sourced from PubChem (CID 89487882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).