3-bromo-8-propyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one

C16H19BrN2O — CID 58574237

IUPAC3-bromo-8-propyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
SMILESCCCC1CCc2nc3cc(Br)ccc3c(=O)n2CC1
InChIInChI=1S/C16H19BrN2O/c1-2-3-11-4-7-15-18-14-10-12(17)5-6-13(14)16(20)19(15)9-8-11/h5-6,10-11H,2-4,7-9H2,1H3
InChIKeyDGISGXVQUWYZPI-UHFFFAOYSA-N
MW335.25 g/mol
LogP3.91
Rot. Bonds2

About 3-bromo-8-propyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one

3-bromo-8-propyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one (PubChem CID 58574237) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is 3-bromo-8-propyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one.

Molecular Properties

Compound Name3-bromo-8-propyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
PubChem CID58574237
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name3-bromo-8-propyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
SMILESCCCC1CCc2nc3cc(Br)ccc3c(=O)n2CC1
InChIInChI=1S/C16H19BrN2O/c1-2-3-11-4-7-15-18-14-10-12(17)5-6-13(14)16(20)19(15)9-8-11/h5-6,10-11H,2-4,7-9H2,1H3
InChIKeyDGISGXVQUWYZPI-UHFFFAOYSA-N
XLogP3.91
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-propyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The IUPAC name of 3-bromo-8-propyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one (CID 58574237) is 3-bromo-8-propyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one.
What is the SMILES notation for 3-bromo-8-propyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The canonical SMILES for 3-bromo-8-propyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one is CCCC1CCc2nc3cc(Br)ccc3c(=O)n2CC1.
What is the InChIKey of 3-bromo-8-propyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The InChIKey is DGISGXVQUWYZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-2-3-11-4-7-15-18-14-10-12(17)5-6-13(14)16(20)19(15)9-8-11/h5-6,10-11H,2-4,7-9H2,1H3.
What are the key properties of 3-bromo-8-propyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
3-bromo-8-propyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one has a molecular weight of 335.25 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-propyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one is sourced from PubChem (CID 58574237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).