3-ethyl-4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-3-methylpiperazin-2-one

C27H33FN4O2 — CID 144817780

IUPAC3-ethyl-4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-3-methylpiperazin-2-one
SMILESCCC1(C)C(=O)NCCN1C(=O)C1=CN2N=C(c3ccc(F)cc3)C=C(C(C)C)C2=CCC1C
InChIInChI=1S/C27H33FN4O2/c1-6-27(5)26(34)29-13-14-31(27)25(33)22-16-32-24(12-7-18(22)4)21(17(2)3)15-23(30-32)19-8-10-20(28)11-9-19/h8-12,15-18H,6-7,13-14H2,1-5H3,(H,29,34)
InChIKeyFICGEHCKVIMKTN-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.36
Rot. Bonds4

About 3-ethyl-4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-3-methylpiperazin-2-one

3-ethyl-4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-3-methylpiperazin-2-one (PubChem CID 144817780) has the molecular formula C27H33FN4O2 and a molecular weight of 464.59 g/mol. Its IUPAC name is 3-ethyl-4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name3-ethyl-4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-3-methylpiperazin-2-one
PubChem CID144817780
Molecular FormulaC27H33FN4O2
Molecular Weight464.59 g/mol
Exact Mass464.26
IUPAC Name3-ethyl-4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-3-methylpiperazin-2-one
SMILESCCC1(C)C(=O)NCCN1C(=O)C1=CN2N=C(c3ccc(F)cc3)C=C(C(C)C)C2=CCC1C
InChIInChI=1S/C27H33FN4O2/c1-6-27(5)26(34)29-13-14-31(27)25(33)22-16-32-24(12-7-18(22)4)21(17(2)3)15-23(30-32)19-8-10-20(28)11-9-19/h8-12,15-18H,6-7,13-14H2,1-5H3,(H,29,34)
InChIKeyFICGEHCKVIMKTN-UHFFFAOYSA-N
XLogP4.36
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-ethyl-4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-3-methylpiperazin-2-one with MolForge

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Related Compounds

N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(6-oxo-3-phenylpyridazin-1(6H)-yl)acetamide
CID 3237638
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-(6-oxo-3-phenylpyridazin-1(6H)-yl)acetamide
CID 3244753
N-[2-(2-methylpiperidin-1-yl)ethyl]-2-(6-oxo-3-phenylpyridazin-1(6H)-yl)acetamide
CID 3244063
N-[2-(4-fluorophenyl)ethyl]-2-(6-oxo-4-piperazin-1-ylpyridazin-1(6H)-yl)acetamide
CID 72851537
N-[2-(2,6-Dimethylpiperidin-1-YL)ethyl]-2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-YL)acetamide
CID 15992443
1-{[5-(4-Fluorophenyl)-2-methyl-1,1-dioxido-2H-1,2,6-thiadiazin-3-YL]carbonyl}-4-piperidinecarboxamide
CID 22515228
6-(2,4-Difluorophenyl)-5-methyl-2-(2-methylpropyl)-4-piperazin-1-ylpyridazin-3-one
CID 67213572
6-(4-Fluoro-3-methylphenyl)-5-methyl-2-(2-methylpropyl)-4-piperazin-1-ylpyridazin-3-one
CID 69927812
3-(3,4-difluorophenyl)-5-methyl-1-(2-methylpropyl)-5-piperazin-1-yl-4H-pyridazin-6-one
CID 90853604
3-(4-fluoro-3-methylphenyl)-5-methyl-1-(2-methylpropyl)-5-piperazin-1-yl-4H-pyridazin-6-one
CID 91012355
3-(2,4-difluorophenyl)-5-methyl-1-(2-methylpropyl)-5-piperazin-1-yl-4H-pyridazin-6-one
CID 91058853
1-(4-cycloocta-1,5,7-trien-1-ylpiperazin-1-yl)-2-[6-cyclopentyl-3-(4-fluorophenyl)-4-methyl-4H-pyridazin-1-yl]ethanone
CID 123196320

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-3-methylpiperazin-2-one?
The IUPAC name of 3-ethyl-4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-3-methylpiperazin-2-one (CID 144817780) is 3-ethyl-4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 3-ethyl-4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-3-methylpiperazin-2-one?
The canonical SMILES for 3-ethyl-4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-3-methylpiperazin-2-one is CCC1(C)C(=O)NCCN1C(=O)C1=CN2N=C(c3ccc(F)cc3)C=C(C(C)C)C2=CCC1C.
What is the InChIKey of 3-ethyl-4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-3-methylpiperazin-2-one?
The InChIKey is FICGEHCKVIMKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O2/c1-6-27(5)26(34)29-13-14-31(27)25(33)22-16-32-24(12-7-18(22)4)21(17(2)3)15-23(30-32)19-8-10-20(28)11-9-19/h8-12,15-18H,6-7,13-14H2,1-5H3,(H,29,34).
What are the key properties of 3-ethyl-4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-3-methylpiperazin-2-one?
3-ethyl-4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-3-methylpiperazin-2-one has a molecular weight of 464.59 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[2-(4-fluorophenyl)-7-methyl-4-propan-2-yl-6,7-dihydropyridazino[1,6-a]azepine-8-carbonyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 144817780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).