1'-(6-oxo-1H-pyridazine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one

C19H19N3O4 — CID 164692536

IUPAC1'-(6-oxo-1H-pyridazine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
SMILESO=C1CC2(CCCN(C(=O)c3ccc(=O)[nH]n3)CC2)Oc2ccccc21
InChIInChI=1S/C19H19N3O4/c23-15-12-19(26-16-5-2-1-4-13(15)16)8-3-10-22(11-9-19)18(25)14-6-7-17(24)21-20-14/h1-2,4-7H,3,8-12H2,(H,21,24)
InChIKeyNVJBGRWZCQMULQ-UHFFFAOYSA-N
MW353.38 g/mol
LogP1.80
Rot. Bonds1

About 1'-(6-oxo-1H-pyridazine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one

1'-(6-oxo-1H-pyridazine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one (PubChem CID 164692536) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 1'-(6-oxo-1H-pyridazine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one.

Molecular Properties

Compound Name1'-(6-oxo-1H-pyridazine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
PubChem CID164692536
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name1'-(6-oxo-1H-pyridazine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
SMILESO=C1CC2(CCCN(C(=O)c3ccc(=O)[nH]n3)CC2)Oc2ccccc21
InChIInChI=1S/C19H19N3O4/c23-15-12-19(26-16-5-2-1-4-13(15)16)8-3-10-22(11-9-19)18(25)14-6-7-17(24)21-20-14/h1-2,4-7H,3,8-12H2,(H,21,24)
InChIKeyNVJBGRWZCQMULQ-UHFFFAOYSA-N
XLogP1.80
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1'-(1,5-dimethylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164694189
1'-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]spiro[3H-chromene-2,4'-azepane]-4-one
CID 164697723
1'-(4-methyl-1,3-oxazole-5-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164698644
1'-(1-methyl-6-oxopyridine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164691166
1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164700156
1'-(1H-indole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164695838
2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoic acid
CID 7260656
1'-(2-chlorobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260534
1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[3H-chromene-2,4'-azepane]-4-one
CID 164695858
1'-(2-methylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260499
1'-(2-iodobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108757554
1'-(4-propan-2-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734251

Frequently Asked Questions

What is the IUPAC name of 1'-(6-oxo-1H-pyridazine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one?
The IUPAC name of 1'-(6-oxo-1H-pyridazine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one (CID 164692536) is 1'-(6-oxo-1H-pyridazine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one.
What is the SMILES notation for 1'-(6-oxo-1H-pyridazine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one?
The canonical SMILES for 1'-(6-oxo-1H-pyridazine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one is O=C1CC2(CCCN(C(=O)c3ccc(=O)[nH]n3)CC2)Oc2ccccc21.
What is the InChIKey of 1'-(6-oxo-1H-pyridazine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one?
The InChIKey is NVJBGRWZCQMULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c23-15-12-19(26-16-5-2-1-4-13(15)16)8-3-10-22(11-9-19)18(25)14-6-7-17(24)21-20-14/h1-2,4-7H,3,8-12H2,(H,21,24).
What are the key properties of 1'-(6-oxo-1H-pyridazine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one?
1'-(6-oxo-1H-pyridazine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one has a molecular weight of 353.38 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(6-oxo-1H-pyridazine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one is sourced from PubChem (CID 164692536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).