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

C21H22ClN5 — CID 73296854

IUPAC4-(3-chlorophenyl)-2-cyclobutyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESClc1cccc(-c2c3c(nc(C4CCC4)c2-c2nn[nH]n2)CCCCC3)c1
InChIInChI=1S/C21H22ClN5/c22-15-9-5-8-14(12-15)18-16-10-2-1-3-11-17(16)23-20(13-6-4-7-13)19(18)21-24-26-27-25-21/h5,8-9,12-13H,1-4,6-7,10-11H2,(H,24,25,26,27)
InChIKeyMROZBRKRRBXONJ-UHFFFAOYSA-N
MW379.90 g/mol
LogP5.12
Rot. Bonds3

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

4-(3-chlorophenyl)-2-cyclobutyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (PubChem CID 73296854) has the molecular formula C21H22ClN5 and a molecular weight of 379.90 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-cyclobutyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2-cyclobutyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
PubChem CID73296854
Molecular FormulaC21H22ClN5
Molecular Weight379.90 g/mol
Exact Mass379.16
IUPAC Name4-(3-chlorophenyl)-2-cyclobutyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESClc1cccc(-c2c3c(nc(C4CCC4)c2-c2nn[nH]n2)CCCCC3)c1
InChIInChI=1S/C21H22ClN5/c22-15-9-5-8-14(12-15)18-16-10-2-1-3-11-17(16)23-20(13-6-4-7-13)19(18)21-24-26-27-25-21/h5,8-9,12-13H,1-4,6-7,10-11H2,(H,24,25,26,27)
InChIKeyMROZBRKRRBXONJ-UHFFFAOYSA-N
XLogP5.12
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.90
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-cyclobutyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The IUPAC name of 4-(3-chlorophenyl)-2-cyclobutyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (CID 73296854) is 4-(3-chlorophenyl)-2-cyclobutyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.
What is the SMILES notation for 4-(3-chlorophenyl)-2-cyclobutyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The canonical SMILES for 4-(3-chlorophenyl)-2-cyclobutyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is Clc1cccc(-c2c3c(nc(C4CCC4)c2-c2nn[nH]n2)CCCCC3)c1.
What is the InChIKey of 4-(3-chlorophenyl)-2-cyclobutyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The InChIKey is MROZBRKRRBXONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5/c22-15-9-5-8-14(12-15)18-16-10-2-1-3-11-17(16)23-20(13-6-4-7-13)19(18)21-24-26-27-25-21/h5,8-9,12-13H,1-4,6-7,10-11H2,(H,24,25,26,27).
What are the key properties of 4-(3-chlorophenyl)-2-cyclobutyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
4-(3-chlorophenyl)-2-cyclobutyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine has a molecular weight of 379.90 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2-cyclobutyl-3-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is sourced from PubChem (CID 73296854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).