2-(oxolan-3-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

C21H23N5O — CID 73297188

IUPAC2-(oxolan-3-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESc1ccc(-c2c3c(nc(C4CCOC4)c2-c2nn[nH]n2)CCCCC3)cc1
InChIInChI=1S/C21H23N5O/c1-3-7-14(8-4-1)18-16-9-5-2-6-10-17(16)22-20(15-11-12-27-13-15)19(18)21-23-25-26-24-21/h1,3-4,7-8,15H,2,5-6,9-13H2,(H,23,24,25,26)
InChIKeyOBALAUSMBMPMPM-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.70
Rot. Bonds3

About 2-(oxolan-3-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

2-(oxolan-3-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (PubChem CID 73297188) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-(oxolan-3-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.

Molecular Properties

Compound Name2-(oxolan-3-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
PubChem CID73297188
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name2-(oxolan-3-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESc1ccc(-c2c3c(nc(C4CCOC4)c2-c2nn[nH]n2)CCCCC3)cc1
InChIInChI=1S/C21H23N5O/c1-3-7-14(8-4-1)18-16-9-5-2-6-10-17(16)22-20(15-11-12-27-13-15)19(18)21-23-25-26-24-21/h1,3-4,7-8,15H,2,5-6,9-13H2,(H,23,24,25,26)
InChIKeyOBALAUSMBMPMPM-UHFFFAOYSA-N
XLogP3.70
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-3-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The IUPAC name of 2-(oxolan-3-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (CID 73297188) is 2-(oxolan-3-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.
What is the SMILES notation for 2-(oxolan-3-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The canonical SMILES for 2-(oxolan-3-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is c1ccc(-c2c3c(nc(C4CCOC4)c2-c2nn[nH]n2)CCCCC3)cc1.
What is the InChIKey of 2-(oxolan-3-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The InChIKey is OBALAUSMBMPMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-3-7-14(8-4-1)18-16-9-5-2-6-10-17(16)22-20(15-11-12-27-13-15)19(18)21-23-25-26-24-21/h1,3-4,7-8,15H,2,5-6,9-13H2,(H,23,24,25,26).
What are the key properties of 2-(oxolan-3-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
2-(oxolan-3-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine has a molecular weight of 361.45 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-3-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is sourced from PubChem (CID 73297188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).