10-(1-aminoethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one

C12H16F3N3O — CID 82626213

IUPAC10-(1-aminoethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one
SMILESCC(N)c1c(C(F)(F)F)cc(=O)n2c1NCCCC2
InChIInChI=1S/C12H16F3N3O/c1-7(16)10-8(12(13,14)15)6-9(19)18-5-3-2-4-17-11(10)18/h6-7,17H,2-5,16H2,1H3
InChIKeyYCYXGIQTKHJNHM-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.09
Rot. Bonds1

About 10-(1-aminoethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one

10-(1-aminoethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one (PubChem CID 82626213) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 10-(1-aminoethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one.

Molecular Properties

Compound Name10-(1-aminoethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one
PubChem CID82626213
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name10-(1-aminoethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one
SMILESCC(N)c1c(C(F)(F)F)cc(=O)n2c1NCCCC2
InChIInChI=1S/C12H16F3N3O/c1-7(16)10-8(12(13,14)15)6-9(19)18-5-3-2-4-17-11(10)18/h6-7,17H,2-5,16H2,1H3
InChIKeyYCYXGIQTKHJNHM-UHFFFAOYSA-N
XLogP2.09
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-(1-aminoethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one?
The IUPAC name of 10-(1-aminoethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one (CID 82626213) is 10-(1-aminoethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one.
What is the SMILES notation for 10-(1-aminoethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one?
The canonical SMILES for 10-(1-aminoethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one is CC(N)c1c(C(F)(F)F)cc(=O)n2c1NCCCC2.
What is the InChIKey of 10-(1-aminoethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one?
The InChIKey is YCYXGIQTKHJNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-7(16)10-8(12(13,14)15)6-9(19)18-5-3-2-4-17-11(10)18/h6-7,17H,2-5,16H2,1H3.
What are the key properties of 10-(1-aminoethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one?
10-(1-aminoethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one has a molecular weight of 275.27 g/mol, XLogP of 2.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1-aminoethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one is sourced from PubChem (CID 82626213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).