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

C16H18F3N5O2 — CID 118742540

IUPAC1-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2CCN(C)c3ncccc3C2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N5.C2HF3O2/c1-11-5-6-13(17-16-11)19-9-8-18(2)14-12(10-19)4-3-7-15-14;3-2(4,5)1(6)7/h3-7H,8-10H2,1-2H3;(H,6,7)
InChIKeyBUVXKJSQYOJNHA-UHFFFAOYSA-N
MW369.35 g/mol
LogP2.27
Rot. Bonds1

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

1-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118742540) has the molecular formula C16H18F3N5O2 and a molecular weight of 369.35 g/mol. Its IUPAC name is 1-methyl-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-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118742540
Molecular FormulaC16H18F3N5O2
Molecular Weight369.35 g/mol
Exact Mass369.14
IUPAC Name1-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(N2CCN(C)c3ncccc3C2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N5.C2HF3O2/c1-11-5-6-13(17-16-11)19-9-8-18(2)14-12(10-19)4-3-7-15-14;3-2(4,5)1(6)7/h3-7H,8-10H2,1-2H3;(H,6,7)
InChIKeyBUVXKJSQYOJNHA-UHFFFAOYSA-N
XLogP2.27
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-Methylpiperazin-1-yl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazine;2,2,2-trifluoroacetic acid
CID 45099946
1-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
CID 97369105
1-(2-methoxyethyl)-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
CID 97468940
4-(Pyridin-2-ylmethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one
CID 24733273
2-[Methyl({5-[5-(trifluoromethyl)-2-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)amino]ethanol
CID 56881402
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-(5-methylpyrimidin-2-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118742527
4-Methyl-7-pyridin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118742647
4-[ethyl(methyl)amino]-N-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 118742903
8-methyl-4-methylsulfonyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743197
2-methoxy-1-[8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743202
4-ethylsulfonyl-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743207

Frequently Asked Questions

What is the IUPAC name of 1-methyl-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-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118742540) is 1-methyl-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-methyl-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-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid is Cc1ccc(N2CCN(C)c3ncccc3C2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is BUVXKJSQYOJNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5.C2HF3O2/c1-11-5-6-13(17-16-11)19-9-8-18(2)14-12(10-19)4-3-7-15-14;3-2(4,5)1(6)7/h3-7H,8-10H2,1-2H3;(H,6,7).
What are the key properties of 1-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
1-methyl-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 369.35 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-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 118742540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).