3-chloro-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine

C13H14ClN3 — CID 15337805

IUPAC3-chloro-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine
SMILES[H]/N=c1/c2ccc(Cl)cc2nc2n1CCCCC2
InChIInChI=1S/C13H14ClN3/c14-9-5-6-10-11(8-9)16-12-4-2-1-3-7-17(12)13(10)15/h5-6,8,15H,1-4,7H2/b15-13-
InChIKeyYQSFVLAYSTUSTE-SQFISAMPSA-N
MW247.73 g/mol
LogP2.90
Rot. Bonds

About 3-chloro-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine

3-chloro-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine (PubChem CID 15337805) has the molecular formula C13H14ClN3 and a molecular weight of 247.73 g/mol. Its IUPAC name is 3-chloro-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine.

Molecular Properties

Compound Name3-chloro-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine
PubChem CID15337805
Molecular FormulaC13H14ClN3
Molecular Weight247.73 g/mol
Exact Mass247.09
IUPAC Name3-chloro-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine
SMILES[H]/N=c1/c2ccc(Cl)cc2nc2n1CCCCC2
InChIInChI=1S/C13H14ClN3/c14-9-5-6-10-11(8-9)16-12-4-2-1-3-7-17(12)13(10)15/h5-6,8,15H,1-4,7H2/b15-13-
InChIKeyYQSFVLAYSTUSTE-SQFISAMPSA-N
XLogP2.90
TPSA41.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine?
The IUPAC name of 3-chloro-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine (CID 15337805) is 3-chloro-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine.
What is the SMILES notation for 3-chloro-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine?
The canonical SMILES for 3-chloro-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine is [H]/N=c1/c2ccc(Cl)cc2nc2n1CCCCC2.
What is the InChIKey of 3-chloro-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine?
The InChIKey is YQSFVLAYSTUSTE-SQFISAMPSA-N. The full InChI is InChI=1S/C13H14ClN3/c14-9-5-6-10-11(8-9)16-12-4-2-1-3-7-17(12)13(10)15/h5-6,8,15H,1-4,7H2/b15-13-.
What are the key properties of 3-chloro-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine?
3-chloro-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine has a molecular weight of 247.73 g/mol, XLogP of 2.90, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine is sourced from PubChem (CID 15337805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).