2-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one

C15H17N3O — CID 44622848

IUPAC2-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one
SMILESO=c1cc2c(nn1Cc1ccccc1)CCNCC2
InChIInChI=1S/C15H17N3O/c19-15-10-13-6-8-16-9-7-14(13)17-18(15)11-12-4-2-1-3-5-12/h1-5,10,16H,6-9,11H2
InChIKeyZRDIIBAKWCLJAI-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.98
Rot. Bonds2

About 2-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one

2-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one (PubChem CID 44622848) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one.

Molecular Properties

Compound Name2-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one
PubChem CID44622848
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name2-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one
SMILESO=c1cc2c(nn1Cc1ccccc1)CCNCC2
InChIInChI=1S/C15H17N3O/c19-15-10-13-6-8-16-9-7-14(13)17-18(15)11-12-4-2-1-3-5-12/h1-5,10,16H,6-9,11H2
InChIKeyZRDIIBAKWCLJAI-UHFFFAOYSA-N
XLogP0.98
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-Oxo-3-phenylpyridazin-1(6H)-yl)-N-(1-phenylethyl)ethanimidic acid
CID 5053474
N-benzyl-3-[3-(4-fluorophenyl)-6-oxo-1(6H)-pyridazinyl]propanamide
CID 2810676
1-benzyl-N-cycloheptyl-6-oxopyridazine-3-carboxamide
CID 2579680
2-benzyl-6-phenylpyridazin-3(2H)-one
CID 6459134
N-(3-azepan-1-ylpropyl)-3-(6-oxo-3-phenylpyridazin-1(6H)-yl)propanamide
CID 3241002
N-(diphenylmethyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 4916030
2-(2-chlorobenzyl)-6,7,8,9-tetrahydro-2H-pyridazino[4,3-d]azepin-3(5H)-one
CID 45484661
2-(3-chlorobenzyl)-6,7,8,9-tetrahydro-2H-pyridazino[4,3-d]azepin-3(5H)-one
CID 45484662
2-(4-chlorobenzyl)-6,7,8,9-tetrahydro-2H-pyridazino[4,3-d]azepin-3(5H)-one
CID 45484673
2-(4-(trifluoromethyl)benzyl)-6,7,8,9-tetrahydro-2H-pyridazino[4,3-d]azepin-3(5H)-one
CID 45484682
2-(4-cyclopropylbenzyl)-6,7,8,9-tetrahydro-2H-pyridazino[4,3-d]azepin-3(5H)-one
CID 45484700
N-benzyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
CID 660192

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one?
The IUPAC name of 2-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one (CID 44622848) is 2-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one.
What is the SMILES notation for 2-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one?
The canonical SMILES for 2-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one is O=c1cc2c(nn1Cc1ccccc1)CCNCC2.
What is the InChIKey of 2-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one?
The InChIKey is ZRDIIBAKWCLJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c19-15-10-13-6-8-16-9-7-14(13)17-18(15)11-12-4-2-1-3-5-12/h1-5,10,16H,6-9,11H2.
What are the key properties of 2-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one?
2-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one has a molecular weight of 255.32 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one is sourced from PubChem (CID 44622848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).