3-bromo-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline

C14H14BrF3N2O — CID 67836539

IUPAC3-bromo-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
SMILESFC(F)(F)OC1c2ccc(Br)cc2N=C2CCCCCN21
InChIInChI=1S/C14H14BrF3N2O/c15-9-5-6-10-11(8-9)19-12-4-2-1-3-7-20(12)13(10)21-14(16,17)18/h5-6,8,13H,1-4,7H2
InChIKeyPWVYCIAHCRZEPJ-UHFFFAOYSA-N
MW363.18 g/mol
LogP4.90
Rot. Bonds1

About 3-bromo-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline

3-bromo-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline (PubChem CID 67836539) has the molecular formula C14H14BrF3N2O and a molecular weight of 363.18 g/mol. Its IUPAC name is 3-bromo-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline.

Molecular Properties

Compound Name3-bromo-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
PubChem CID67836539
Molecular FormulaC14H14BrF3N2O
Molecular Weight363.18 g/mol
Exact Mass362.02
IUPAC Name3-bromo-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
SMILESFC(F)(F)OC1c2ccc(Br)cc2N=C2CCCCCN21
InChIInChI=1S/C14H14BrF3N2O/c15-9-5-6-10-11(8-9)19-12-4-2-1-3-7-20(12)13(10)21-14(16,17)18/h5-6,8,13H,1-4,7H2
InChIKeyPWVYCIAHCRZEPJ-UHFFFAOYSA-N
XLogP4.90
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.18
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The IUPAC name of 3-bromo-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline (CID 67836539) is 3-bromo-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline.
What is the SMILES notation for 3-bromo-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The canonical SMILES for 3-bromo-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline is FC(F)(F)OC1c2ccc(Br)cc2N=C2CCCCCN21.
What is the InChIKey of 3-bromo-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The InChIKey is PWVYCIAHCRZEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N2O/c15-9-5-6-10-11(8-9)19-12-4-2-1-3-7-20(12)13(10)21-14(16,17)18/h5-6,8,13H,1-4,7H2.
What are the key properties of 3-bromo-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
3-bromo-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline has a molecular weight of 363.18 g/mol, XLogP of 4.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline is sourced from PubChem (CID 67836539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).