1-(2-methoxyethyl)-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid

C18H22F3N5O3 — CID 118742524

IUPAC1-(2-methoxyethyl)-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCN(c2ccc(C)nn2)Cc2cccnc21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O.C2HF3O2/c1-13-5-6-15(19-18-13)21-9-8-20(10-11-22-2)16-14(12-21)4-3-7-17-16;3-2(4,5)1(6)7/h3-7H,8-12H2,1-2H3;(H,6,7)
InChIKeySMLQELURBXOCII-UHFFFAOYSA-N
MW413.40 g/mol
LogP2.29
Rot. Bonds4

About 1-(2-methoxyethyl)-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid

1-(2-methoxyethyl)-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118742524) has the molecular formula C18H22F3N5O3 and a molecular weight of 413.40 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-methoxyethyl)-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118742524
Molecular FormulaC18H22F3N5O3
Molecular Weight413.40 g/mol
Exact Mass413.17
IUPAC Name1-(2-methoxyethyl)-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCN(c2ccc(C)nn2)Cc2cccnc21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5O.C2HF3O2/c1-13-5-6-15(19-18-13)21-9-8-20(10-11-22-2)16-14(12-21)4-3-7-17-16;3-2(4,5)1(6)7/h3-7H,8-12H2,1-2H3;(H,6,7)
InChIKeySMLQELURBXOCII-UHFFFAOYSA-N
XLogP2.29
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-methoxyethyl)-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118742524) is 1-(2-methoxyethyl)-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-methoxyethyl)-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-methoxyethyl)-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid is COCCN1CCN(c2ccc(C)nn2)Cc2cccnc21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-methoxyethyl)-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is SMLQELURBXOCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O.C2HF3O2/c1-13-5-6-15(19-18-13)21-9-8-20(10-11-22-2)16-14(12-21)4-3-7-17-16;3-2(4,5)1(6)7/h3-7H,8-12H2,1-2H3;(H,6,7).
What are the key properties of 1-(2-methoxyethyl)-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
1-(2-methoxyethyl)-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 413.40 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).