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

C14H15F3N2O — CID 67838115

IUPAC1-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
SMILESFC(F)(F)Oc1cccc2c1CN1CCCCCC1=N2
InChIInChI=1S/C14H15F3N2O/c15-14(16,17)20-12-6-4-5-11-10(12)9-19-8-3-1-2-7-13(19)18-11/h4-6H,1-3,7-9H2
InChIKeyPTHWSTSNUAHROX-UHFFFAOYSA-N
MW284.28 g/mol
LogP4.00
Rot. Bonds1

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

1-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline (PubChem CID 67838115) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 1-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline.

Molecular Properties

Compound Name1-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
PubChem CID67838115
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name1-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
SMILESFC(F)(F)Oc1cccc2c1CN1CCCCCC1=N2
InChIInChI=1S/C14H15F3N2O/c15-14(16,17)20-12-6-4-5-11-10(12)9-19-8-3-1-2-7-13(19)18-11/h4-6H,1-3,7-9H2
InChIKeyPTHWSTSNUAHROX-UHFFFAOYSA-N
XLogP4.00
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The IUPAC name of 1-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline (CID 67838115) is 1-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline.
What is the SMILES notation for 1-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The canonical SMILES for 1-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline is FC(F)(F)Oc1cccc2c1CN1CCCCCC1=N2.
What is the InChIKey of 1-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The InChIKey is PTHWSTSNUAHROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O/c15-14(16,17)20-12-6-4-5-11-10(12)9-19-8-3-1-2-7-13(19)18-11/h4-6H,1-3,7-9H2.
What are the key properties of 1-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
1-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline has a molecular weight of 284.28 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline is sourced from PubChem (CID 67838115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).