1-cyclohexyl-4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-2-one;2,2,2-trifluoroacetic acid

C27H32F4N4O5 — CID 171925173

IUPAC1-cyclohexyl-4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CCCN(C4CCCCC4)C(=O)C3)c2)n[nH]c(=O)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31FN4O3.C2HF3O2/c1-16-17(2)24(32)28-27-22(16)14-18-9-10-21(26)20(13-18)25(33)29-11-6-12-30(23(31)15-29)19-7-4-3-5-8-19;3-2(4,5)1(6)7/h9-10,13,19H,3-8,11-12,14-15H2,1-2H3,(H,28,32);(H,6,7)
InChIKeyXGPUZFFYLPSQGR-UHFFFAOYSA-N
MW568.57 g/mol
LogP3.76
Rot. Bonds4

About 1-cyclohexyl-4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-2-one;2,2,2-trifluoroacetic acid

1-cyclohexyl-4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 171925173) has the molecular formula C27H32F4N4O5 and a molecular weight of 568.57 g/mol. Its IUPAC name is 1-cyclohexyl-4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-cyclohexyl-4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-2-one;2,2,2-trifluoroacetic acid
PubChem CID171925173
Molecular FormulaC27H32F4N4O5
Molecular Weight568.57 g/mol
Exact Mass568.23
IUPAC Name1-cyclohexyl-4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-2-one;2,2,2-trifluoroacetic acid
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CCCN(C4CCCCC4)C(=O)C3)c2)n[nH]c(=O)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31FN4O3.C2HF3O2/c1-16-17(2)24(32)28-27-22(16)14-18-9-10-21(26)20(13-18)25(33)29-11-6-12-30(23(31)15-29)19-7-4-3-5-8-19;3-2(4,5)1(6)7/h9-10,13,19H,3-8,11-12,14-15H2,1-2H3,(H,28,32);(H,6,7)
InChIKeyXGPUZFFYLPSQGR-UHFFFAOYSA-N
XLogP3.76
TPSA123.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.57
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-cyclohexyl-4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[[3-(4-cycloheptyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171925171
3-[[4-fluoro-3-[4-[(1S,3R)-3-fluorocyclopentyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 173088399
2-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-4-one
CID 68505114
(9aR)-2-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-4-one
CID 68501544
3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 87477708
3-[[3-[4-(4,4-dimethylcyclohexyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68505180
3-[[3-[4-(2,2-dimethyloxan-4-yl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 68502303
3-[[3-(4-cyclohexylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 59535475
3-[[4-fluoro-3-[4-[(4-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171925371
3-[[3-[4-(3,4-difluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171925157
methyl 2-[4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-2-oxopiperazin-1-yl]acetate;2,2,2-trifluoroacetic acid
CID 162068226
3-[[3-[(3R)-4-cyclopentyl-3-methyl-5-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
CID 68503978

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-cyclohexyl-4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-2-one;2,2,2-trifluoroacetic acid (CID 171925173) is 1-cyclohexyl-4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-cyclohexyl-4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-cyclohexyl-4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-2-one;2,2,2-trifluoroacetic acid is Cc1c(Cc2ccc(F)c(C(=O)N3CCCN(C4CCCCC4)C(=O)C3)c2)n[nH]c(=O)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of 1-cyclohexyl-4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is XGPUZFFYLPSQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3.C2HF3O2/c1-16-17(2)24(32)28-27-22(16)14-18-9-10-21(26)20(13-18)25(33)29-11-6-12-30(23(31)15-29)19-7-4-3-5-8-19;3-2(4,5)1(6)7/h9-10,13,19H,3-8,11-12,14-15H2,1-2H3,(H,28,32);(H,6,7).
What are the key properties of 1-cyclohexyl-4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-2-one;2,2,2-trifluoroacetic acid?
1-cyclohexyl-4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 568.57 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171925173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).