3-methoxy-1-[8-methyl-1-(2-methylpropyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid

C19H28F3N3O4 — CID 118742974

IUPAC3-methoxy-1-[8-methyl-1-(2-methylpropyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCC(=O)N1CCN(CC(C)C)c2nc(C)ccc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2.C2HF3O2/c1-13(2)11-20-9-8-19(16(21)7-10-22-4)12-15-6-5-14(3)18-17(15)20;3-2(4,5)1(6)7/h5-6,13H,7-12H2,1-4H3;(H,6,7)
InChIKeyLJNAVDAJXCZHDD-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.86
Rot. Bonds5

About 3-methoxy-1-[8-methyl-1-(2-methylpropyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid

3-methoxy-1-[8-methyl-1-(2-methylpropyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118742974) has the molecular formula C19H28F3N3O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-methoxy-1-[8-methyl-1-(2-methylpropyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methoxy-1-[8-methyl-1-(2-methylpropyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118742974
Molecular FormulaC19H28F3N3O4
Molecular Weight419.44 g/mol
Exact Mass419.20
IUPAC Name3-methoxy-1-[8-methyl-1-(2-methylpropyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCC(=O)N1CCN(CC(C)C)c2nc(C)ccc2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O2.C2HF3O2/c1-13(2)11-20-9-8-19(16(21)7-10-22-4)12-15-6-5-14(3)18-17(15)20;3-2(4,5)1(6)7/h5-6,13H,7-12H2,1-4H3;(H,6,7)
InChIKeyLJNAVDAJXCZHDD-UHFFFAOYSA-N
XLogP2.86
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[8-methyl-1-(2-methylpropyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methoxy-1-[8-methyl-1-(2-methylpropyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid (CID 118742974) is 3-methoxy-1-[8-methyl-1-(2-methylpropyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methoxy-1-[8-methyl-1-(2-methylpropyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methoxy-1-[8-methyl-1-(2-methylpropyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid is COCCC(=O)N1CCN(CC(C)C)c2nc(C)ccc2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methoxy-1-[8-methyl-1-(2-methylpropyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is LJNAVDAJXCZHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.C2HF3O2/c1-13(2)11-20-9-8-19(16(21)7-10-22-4)12-15-6-5-14(3)18-17(15)20;3-2(4,5)1(6)7/h5-6,13H,7-12H2,1-4H3;(H,6,7).
What are the key properties of 3-methoxy-1-[8-methyl-1-(2-methylpropyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid?
3-methoxy-1-[8-methyl-1-(2-methylpropyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 419.44 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-[8-methyl-1-(2-methylpropyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).