1-(2-methoxyethyl)-8-methyl-4-(6-methyl-2-pyridinyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C22H26F6N4O5 — CID 118746563

IUPAC1-(2-methoxyethyl)-8-methyl-4-(6-methyl-2-pyridinyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCN(c2cccc(C)n2)Cc2ccc(C)nc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O.2C2HF3O2/c1-14-5-4-6-17(19-14)22-10-9-21(11-12-23-3)18-16(13-22)8-7-15(2)20-18;2*3-2(4,5)1(6)7/h4-8H,9-13H2,1-3H3;2*(H,6,7)
InChIKeyZEJMPOLYPPFAEN-UHFFFAOYSA-N
MW540.46 g/mol
LogP3.83
Rot. Bonds4

About 1-(2-methoxyethyl)-8-methyl-4-(6-methyl-2-pyridinyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

1-(2-methoxyethyl)-8-methyl-4-(6-methyl-2-pyridinyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746563) has the molecular formula C22H26F6N4O5 and a molecular weight of 540.46 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-8-methyl-4-(6-methyl-2-pyridinyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(2-methoxyethyl)-8-methyl-4-(6-methyl-2-pyridinyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746563
Molecular FormulaC22H26F6N4O5
Molecular Weight540.46 g/mol
Exact Mass540.18
IUPAC Name1-(2-methoxyethyl)-8-methyl-4-(6-methyl-2-pyridinyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCN(c2cccc(C)n2)Cc2ccc(C)nc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O.2C2HF3O2/c1-14-5-4-6-17(19-14)22-10-9-21(11-12-23-3)18-16(13-22)8-7-15(2)20-18;2*3-2(4,5)1(6)7/h4-8H,9-13H2,1-3H3;2*(H,6,7)
InChIKeyZEJMPOLYPPFAEN-UHFFFAOYSA-N
XLogP3.83
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.46
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(2-methoxyethyl)-8-methyl-4-(6-methyl-2-pyridinyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

1-Benzyl-4-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-6-ol
CID 72860692
[1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-morpholin-4-ylmethanone
CID 97391284
1-(2-methoxyethyl)-8-methyl-4-(6-methyl-2-pyridinyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
CID 97391285
[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrrolidin-1-ylmethanone
CID 97391293
1-(2-methoxyethyl)-8-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
CID 97469110
(1R,5R)-6-(2-methoxyethyl)-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72939591
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
1-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118742540
4-Methyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118742647
1-[1-(cyclopropylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
CID 118742952
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
1-(2-methoxyethyl)-8-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743035

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-8-methyl-4-(6-methyl-2-pyridinyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(2-methoxyethyl)-8-methyl-4-(6-methyl-2-pyridinyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 118746563) is 1-(2-methoxyethyl)-8-methyl-4-(6-methyl-2-pyridinyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(2-methoxyethyl)-8-methyl-4-(6-methyl-2-pyridinyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(2-methoxyethyl)-8-methyl-4-(6-methyl-2-pyridinyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is COCCN1CCN(c2cccc(C)n2)Cc2ccc(C)nc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-methoxyethyl)-8-methyl-4-(6-methyl-2-pyridinyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZEJMPOLYPPFAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O.2C2HF3O2/c1-14-5-4-6-17(19-14)22-10-9-21(11-12-23-3)18-16(13-22)8-7-15(2)20-18;2*3-2(4,5)1(6)7/h4-8H,9-13H2,1-3H3;2*(H,6,7).
What are the key properties of 1-(2-methoxyethyl)-8-methyl-4-(6-methyl-2-pyridinyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
1-(2-methoxyethyl)-8-methyl-4-(6-methyl-2-pyridinyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 540.46 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-8-methyl-4-(6-methyl-2-pyridinyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).