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

C22H25N5O — CID 73294767

IUPAC2-(oxan-4-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESc1ccc(-c2c3c(nc(C4CCOCC4)c2-c2nn[nH]n2)CCCCC3)cc1
InChIInChI=1S/C22H25N5O/c1-3-7-15(8-4-1)19-17-9-5-2-6-10-18(17)23-21(16-11-13-28-14-12-16)20(19)22-24-26-27-25-22/h1,3-4,7-8,16H,2,5-6,9-14H2,(H,24,25,26,27)
InChIKeyOMKSTBWEUWLZBV-UHFFFAOYSA-N
MW375.48 g/mol
LogP4.09
Rot. Bonds3

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

2-(oxan-4-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (PubChem CID 73294767) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 2-(oxan-4-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.

Molecular Properties

Compound Name2-(oxan-4-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
PubChem CID73294767
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name2-(oxan-4-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESc1ccc(-c2c3c(nc(C4CCOCC4)c2-c2nn[nH]n2)CCCCC3)cc1
InChIInChI=1S/C22H25N5O/c1-3-7-15(8-4-1)19-17-9-5-2-6-10-18(17)23-21(16-11-13-28-14-12-16)20(19)22-24-26-27-25-22/h1,3-4,7-8,16H,2,5-6,9-14H2,(H,24,25,26,27)
InChIKeyOMKSTBWEUWLZBV-UHFFFAOYSA-N
XLogP4.09
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The IUPAC name of 2-(oxan-4-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (CID 73294767) is 2-(oxan-4-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.
What is the SMILES notation for 2-(oxan-4-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The canonical SMILES for 2-(oxan-4-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is c1ccc(-c2c3c(nc(C4CCOCC4)c2-c2nn[nH]n2)CCCCC3)cc1.
What is the InChIKey of 2-(oxan-4-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The InChIKey is OMKSTBWEUWLZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-3-7-15(8-4-1)19-17-9-5-2-6-10-18(17)23-21(16-11-13-28-14-12-16)20(19)22-24-26-27-25-22/h1,3-4,7-8,16H,2,5-6,9-14H2,(H,24,25,26,27).
What are the key properties of 2-(oxan-4-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
2-(oxan-4-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine has a molecular weight of 375.48 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-yl)-4-phenyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is sourced from PubChem (CID 73294767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).