1-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one

C14H13F3N2O — CID 123373711

IUPAC1-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
SMILESO=c1c2c(C(F)(F)F)cccc2nc2n1CCCCC2
InChIInChI=1S/C14H13F3N2O/c15-14(16,17)9-5-4-6-10-12(9)13(20)19-8-3-1-2-7-11(19)18-10/h4-6H,1-3,7-8H2
InChIKeyRBSPZXWFMUNZMF-UHFFFAOYSA-N
MW282.26 g/mol
LogP3.14
Rot. Bonds

About 1-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one

1-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one (PubChem CID 123373711) has the molecular formula C14H13F3N2O and a molecular weight of 282.26 g/mol. Its IUPAC name is 1-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one.

Molecular Properties

Compound Name1-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
PubChem CID123373711
Molecular FormulaC14H13F3N2O
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name1-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
SMILESO=c1c2c(C(F)(F)F)cccc2nc2n1CCCCC2
InChIInChI=1S/C14H13F3N2O/c15-14(16,17)9-5-4-6-10-12(9)13(20)19-8-3-1-2-7-11(19)18-10/h4-6H,1-3,7-8H2
InChIKeyRBSPZXWFMUNZMF-UHFFFAOYSA-N
XLogP3.14
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The IUPAC name of 1-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one (CID 123373711) is 1-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one.
What is the SMILES notation for 1-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The canonical SMILES for 1-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one is O=c1c2c(C(F)(F)F)cccc2nc2n1CCCCC2.
What is the InChIKey of 1-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The InChIKey is RBSPZXWFMUNZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O/c15-14(16,17)9-5-4-6-10-12(9)13(20)19-8-3-1-2-7-11(19)18-10/h4-6H,1-3,7-8H2.
What are the key properties of 1-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
1-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one has a molecular weight of 282.26 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one is sourced from PubChem (CID 123373711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).