N-benzyl-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-imine

C21H23N3 — CID 53320629

IUPACN-benzyl-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-imine
SMILESc1ccc(C/N=c2\c3ccccc3nc3n2CCCCCC3)cc1
InChIInChI=1S/C21H23N3/c1-2-9-15-24-20(14-6-1)23-19-13-8-7-12-18(19)21(24)22-16-17-10-4-3-5-11-17/h3-5,7-8,10-13H,1-2,6,9,14-16H2/b22-21+
InChIKeyNNAHAIKGFFBXOZ-QURGRASLSA-N
MW317.44 g/mol
LogP4.25
Rot. Bonds2

About N-benzyl-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-imine

N-benzyl-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-imine (PubChem CID 53320629) has the molecular formula C21H23N3 and a molecular weight of 317.44 g/mol. Its IUPAC name is N-benzyl-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-imine.

Molecular Properties

Compound NameN-benzyl-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-imine
PubChem CID53320629
Molecular FormulaC21H23N3
Molecular Weight317.44 g/mol
Exact Mass317.19
IUPAC NameN-benzyl-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-imine
SMILESc1ccc(C/N=c2\c3ccccc3nc3n2CCCCCC3)cc1
InChIInChI=1S/C21H23N3/c1-2-9-15-24-20(14-6-1)23-19-13-8-7-12-18(19)21(24)22-16-17-10-4-3-5-11-17/h3-5,7-8,10-13H,1-2,6,9,14-16H2/b22-21+
InChIKeyNNAHAIKGFFBXOZ-QURGRASLSA-N
XLogP4.25
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-imine?
The IUPAC name of N-benzyl-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-imine (CID 53320629) is N-benzyl-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-imine.
What is the SMILES notation for N-benzyl-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-imine?
The canonical SMILES for N-benzyl-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-imine is c1ccc(C/N=c2\c3ccccc3nc3n2CCCCCC3)cc1.
What is the InChIKey of N-benzyl-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-imine?
The InChIKey is NNAHAIKGFFBXOZ-QURGRASLSA-N. The full InChI is InChI=1S/C21H23N3/c1-2-9-15-24-20(14-6-1)23-19-13-8-7-12-18(19)21(24)22-16-17-10-4-3-5-11-17/h3-5,7-8,10-13H,1-2,6,9,14-16H2/b22-21+.
What are the key properties of N-benzyl-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-imine?
N-benzyl-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-imine has a molecular weight of 317.44 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazolin-13-imine is sourced from PubChem (CID 53320629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).