2-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one

C16H16F3N3O2 — CID 45484687

IUPAC2-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one
SMILESO=c1cc2c(nn1Cc1ccccc1OC(F)(F)F)CCNCC2
InChIInChI=1S/C16H16F3N3O2/c17-16(18,19)24-14-4-2-1-3-12(14)10-22-15(23)9-11-5-7-20-8-6-13(11)21-22/h1-4,9,20H,5-8,10H2
InChIKeyZRVGMPRQJNHRBJ-UHFFFAOYSA-N
MW339.32 g/mol
LogP1.88
Rot. Bonds3

About 2-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one

2-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one (PubChem CID 45484687) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 2-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one.

Molecular Properties

Compound Name2-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one
PubChem CID45484687
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name2-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one
SMILESO=c1cc2c(nn1Cc1ccccc1OC(F)(F)F)CCNCC2
InChIInChI=1S/C16H16F3N3O2/c17-16(18,19)24-14-4-2-1-3-12(14)10-22-15(23)9-11-5-7-20-8-6-13(11)21-22/h1-4,9,20H,5-8,10H2
InChIKeyZRVGMPRQJNHRBJ-UHFFFAOYSA-N
XLogP1.88
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one with MolForge

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Related Compounds

2-(4-(trifluoromethoxy)benzyl)-6,7,8,9-tetrahydro-2H-pyridazino[4,3-d]azepin-3(5H)-one
CID 45484686
2-{[4-(Trifluoromethoxy)phenyl]methyl}-2H,3H,5H,6H,7H,8H,9H-cyclohepta[C]pyridazin-3-one
CID 75465584
4-(3-(4-fluorophenyl)-6-oxopyridazin-1(6H)-yl)-N-(2-methoxybenzyl)butanamide
CID 16884970
1-butyl-N-[(4-methoxyphenyl)methyl]-6-oxopyridazine-3-carboxamide
CID 17513577
1-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 27376568
6-oxo-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]-1H-pyridazine-3-carboxamide
CID 45813157
1-[(5-Fluoro-2-methoxyphenyl)methyl]-6-oxopyridazine-3-carboxamide
CID 53574963
2-[6-oxo-3-[4-(trifluoromethoxy)phenyl]pyridazin-1-yl]-N-(2-phenylethyl)acetamide
CID 56643059
N-[(2-methoxyphenyl)methyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 8402666
N-(2-methoxyphenethyl)-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 42161817
N-[2-(2-methoxyphenyl)ethyl]-2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2(3H)-yl)acetamide
CID 53369424
N-(4-fluorobenzyl)-2-(3-(2-methoxyphenyl)-6-oxopyridazin-1(6H)-yl)acetamide
CID 3224452

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one?
The IUPAC name of 2-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one (CID 45484687) is 2-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one.
What is the SMILES notation for 2-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one?
The canonical SMILES for 2-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one is O=c1cc2c(nn1Cc1ccccc1OC(F)(F)F)CCNCC2.
What is the InChIKey of 2-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one?
The InChIKey is ZRVGMPRQJNHRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c17-16(18,19)24-14-4-2-1-3-12(14)10-22-15(23)9-11-5-7-20-8-6-13(11)21-22/h1-4,9,20H,5-8,10H2.
What are the key properties of 2-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one?
2-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one has a molecular weight of 339.32 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one is sourced from PubChem (CID 45484687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).