3-bromo-2-cycloheptyl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline

C17H26BrN3 — CID 136841856

IUPAC3-bromo-2-cycloheptyl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline
SMILESBrc1c(C2CCCCCC2)nn2c1NCC1CCCCC12
InChIInChI=1S/C17H26BrN3/c18-15-16(12-7-3-1-2-4-8-12)20-21-14-10-6-5-9-13(14)11-19-17(15)21/h12-14,19H,1-11H2
InChIKeyOYXBBQCVKLHDJR-UHFFFAOYSA-N
MW352.32 g/mol
LogP5.24
Rot. Bonds1

About 3-bromo-2-cycloheptyl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline

3-bromo-2-cycloheptyl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline (PubChem CID 136841856) has the molecular formula C17H26BrN3 and a molecular weight of 352.32 g/mol. Its IUPAC name is 3-bromo-2-cycloheptyl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline.

Molecular Properties

Compound Name3-bromo-2-cycloheptyl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline
PubChem CID136841856
Molecular FormulaC17H26BrN3
Molecular Weight352.32 g/mol
Exact Mass351.13
IUPAC Name3-bromo-2-cycloheptyl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline
SMILESBrc1c(C2CCCCCC2)nn2c1NCC1CCCCC12
InChIInChI=1S/C17H26BrN3/c18-15-16(12-7-3-1-2-4-8-12)20-21-14-10-6-5-9-13(14)11-19-17(15)21/h12-14,19H,1-11H2
InChIKeyOYXBBQCVKLHDJR-UHFFFAOYSA-N
XLogP5.24
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.32
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-cycloheptyl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline?
The IUPAC name of 3-bromo-2-cycloheptyl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline (CID 136841856) is 3-bromo-2-cycloheptyl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline.
What is the SMILES notation for 3-bromo-2-cycloheptyl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline?
The canonical SMILES for 3-bromo-2-cycloheptyl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline is Brc1c(C2CCCCCC2)nn2c1NCC1CCCCC12.
What is the InChIKey of 3-bromo-2-cycloheptyl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline?
The InChIKey is OYXBBQCVKLHDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3/c18-15-16(12-7-3-1-2-4-8-12)20-21-14-10-6-5-9-13(14)11-19-17(15)21/h12-14,19H,1-11H2.
What are the key properties of 3-bromo-2-cycloheptyl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline?
3-bromo-2-cycloheptyl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline has a molecular weight of 352.32 g/mol, XLogP of 5.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-cycloheptyl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline is sourced from PubChem (CID 136841856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).