3-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]-8-azabicyclo[3.2.1]octane

C21H21N5O — CID 11639065

IUPAC3-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]-8-azabicyclo[3.2.1]octane
SMILESc1ccc2c(c1)Oc1cc(-c3nn[nH]n3)ccc1C2C1CC2CCC(C1)N2
InChIInChI=1S/C21H21N5O/c1-2-4-18-16(3-1)20(13-9-14-6-7-15(10-13)22-14)17-8-5-12(11-19(17)27-18)21-23-25-26-24-21/h1-5,8,11,13-15,20,22H,6-7,9-10H2,(H,23,24,25,26)
InChIKeyASWZIVZVBPKECN-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.63
Rot. Bonds2

About 3-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]-8-azabicyclo[3.2.1]octane

3-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]-8-azabicyclo[3.2.1]octane (PubChem CID 11639065) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]-8-azabicyclo[3.2.1]octane
PubChem CID11639065
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name3-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]-8-azabicyclo[3.2.1]octane
SMILESc1ccc2c(c1)Oc1cc(-c3nn[nH]n3)ccc1C2C1CC2CCC(C1)N2
InChIInChI=1S/C21H21N5O/c1-2-4-18-16(3-1)20(13-9-14-6-7-15(10-13)22-14)17-8-5-12(11-19(17)27-18)21-23-25-26-24-21/h1-5,8,11,13-15,20,22H,6-7,9-10H2,(H,23,24,25,26)
InChIKeyASWZIVZVBPKECN-UHFFFAOYSA-N
XLogP3.63
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]-8-azabicyclo[3.2.1]octane 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 3-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]-8-azabicyclo[3.2.1]octane (CID 11639065) is 3-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]-8-azabicyclo[3.2.1]octane is c1ccc2c(c1)Oc1cc(-c3nn[nH]n3)ccc1C2C1CC2CCC(C1)N2.
What is the InChIKey of 3-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]-8-azabicyclo[3.2.1]octane?
The InChIKey is ASWZIVZVBPKECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1-2-4-18-16(3-1)20(13-9-14-6-7-15(10-13)22-14)17-8-5-12(11-19(17)27-18)21-23-25-26-24-21/h1-5,8,11,13-15,20,22H,6-7,9-10H2,(H,23,24,25,26).
What are the key properties of 3-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]-8-azabicyclo[3.2.1]octane?
3-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]-8-azabicyclo[3.2.1]octane has a molecular weight of 359.43 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2H-tetrazol-5-yl)-9H-xanthen-9-yl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 11639065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).