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

C21H22N2O4 — CID 164691166

IUPAC1'-(1-methyl-6-oxopyridine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
SMILESCn1cc(C(=O)N2CCCC3(CC2)CC(=O)c2ccccc2O3)ccc1=O
InChIInChI=1S/C21H22N2O4/c1-22-14-15(7-8-19(22)25)20(26)23-11-4-9-21(10-12-23)13-17(24)16-5-2-3-6-18(16)27-21/h2-3,5-8,14H,4,9-13H2,1H3
InChIKeyIQDOHZJFJFGJJX-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.42
Rot. Bonds1

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

1'-(1-methyl-6-oxopyridine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one (PubChem CID 164691166) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1'-(1-methyl-6-oxopyridine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one.

Molecular Properties

Compound Name1'-(1-methyl-6-oxopyridine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
PubChem CID164691166
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name1'-(1-methyl-6-oxopyridine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
SMILESCn1cc(C(=O)N2CCCC3(CC2)CC(=O)c2ccccc2O3)ccc1=O
InChIInChI=1S/C21H22N2O4/c1-22-14-15(7-8-19(22)25)20(26)23-11-4-9-21(10-12-23)13-17(24)16-5-2-3-6-18(16)27-21/h2-3,5-8,14H,4,9-13H2,1H3
InChIKeyIQDOHZJFJFGJJX-UHFFFAOYSA-N
XLogP2.42
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164700156
1'-(4-propan-2-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734251
1'-(1,5-dimethylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164694189
2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoic acid
CID 7260656
1'-(4-methyl-1,3-oxazole-5-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164698644
1'-(2-chlorobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260534
1'-(2-iodobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108757554
1'-(6-oxo-1H-pyridazine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164692536
1'-(1H-indole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164695838
1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[3H-chromene-2,4'-azepane]-4-one
CID 164695858
1'-(4-chlorobenzoyl)spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90585858
1'-(2-methylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260499

Frequently Asked Questions

What is the IUPAC name of 1'-(1-methyl-6-oxopyridine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one?
The IUPAC name of 1'-(1-methyl-6-oxopyridine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one (CID 164691166) is 1'-(1-methyl-6-oxopyridine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one.
What is the SMILES notation for 1'-(1-methyl-6-oxopyridine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one?
The canonical SMILES for 1'-(1-methyl-6-oxopyridine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one is Cn1cc(C(=O)N2CCCC3(CC2)CC(=O)c2ccccc2O3)ccc1=O.
What is the InChIKey of 1'-(1-methyl-6-oxopyridine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one?
The InChIKey is IQDOHZJFJFGJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-22-14-15(7-8-19(22)25)20(26)23-11-4-9-21(10-12-23)13-17(24)16-5-2-3-6-18(16)27-21/h2-3,5-8,14H,4,9-13H2,1H3.
What are the key properties of 1'-(1-methyl-6-oxopyridine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one?
1'-(1-methyl-6-oxopyridine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one has a molecular weight of 366.42 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1-methyl-6-oxopyridine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one is sourced from PubChem (CID 164691166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).