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

C14H14ClF3N2O — CID 67837890

IUPAC3-chloro-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
SMILESFC(F)(F)OC1c2ccc(Cl)cc2N=C2CCCCCN21
InChIInChI=1S/C14H14ClF3N2O/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
InChIKeyCOQHPTXEWQQKLM-UHFFFAOYSA-N
MW318.73 g/mol
LogP4.79
Rot. Bonds1

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

3-chloro-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline (PubChem CID 67837890) has the molecular formula C14H14ClF3N2O and a molecular weight of 318.73 g/mol. Its IUPAC name is 3-chloro-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline.

Molecular Properties

Compound Name3-chloro-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
PubChem CID67837890
Molecular FormulaC14H14ClF3N2O
Molecular Weight318.73 g/mol
Exact Mass318.07
IUPAC Name3-chloro-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
SMILESFC(F)(F)OC1c2ccc(Cl)cc2N=C2CCCCCN21
InChIInChI=1S/C14H14ClF3N2O/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
InChIKeyCOQHPTXEWQQKLM-UHFFFAOYSA-N
XLogP4.79
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.73
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The IUPAC name of 3-chloro-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline (CID 67837890) is 3-chloro-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline.
What is the SMILES notation for 3-chloro-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The canonical SMILES for 3-chloro-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline is FC(F)(F)OC1c2ccc(Cl)cc2N=C2CCCCCN21.
What is the InChIKey of 3-chloro-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The InChIKey is COQHPTXEWQQKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N2O/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-chloro-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
3-chloro-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline has a molecular weight of 318.73 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-12-(trifluoromethoxy)-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline is sourced from PubChem (CID 67837890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).