1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[3H-chromene-2,4'-azepane]-4-one

C19H22N4O3 — CID 164695858

IUPAC1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[3H-chromene-2,4'-azepane]-4-one
SMILESO=C1CC2(CCCN(C(=O)CCn3cnnc3)CC2)Oc2ccccc21
InChIInChI=1S/C19H22N4O3/c24-16-12-19(26-17-5-2-1-4-15(16)17)7-3-9-23(11-8-19)18(25)6-10-22-13-20-21-14-22/h1-2,4-5,13-14H,3,6-12H2
InChIKeyZGGHIZIYSZYKCU-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.08
Rot. Bonds3

About 1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[3H-chromene-2,4'-azepane]-4-one

1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[3H-chromene-2,4'-azepane]-4-one (PubChem CID 164695858) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[3H-chromene-2,4'-azepane]-4-one.

Molecular Properties

Compound Name1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[3H-chromene-2,4'-azepane]-4-one
PubChem CID164695858
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[3H-chromene-2,4'-azepane]-4-one
SMILESO=C1CC2(CCCN(C(=O)CCn3cnnc3)CC2)Oc2ccccc21
InChIInChI=1S/C19H22N4O3/c24-16-12-19(26-17-5-2-1-4-15(16)17)7-3-9-23(11-8-19)18(25)6-10-22-13-20-21-14-22/h1-2,4-5,13-14H,3,6-12H2
InChIKeyZGGHIZIYSZYKCU-UHFFFAOYSA-N
XLogP2.08
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)ethyl]urea
CID 164695148
1'-(5-pyridin-3-ylpentanoyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164690880
1'-(3-indolo[3,2-b]quinoxalin-6-ylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734281
2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetic acid
CID 164694844
1'-(1,5-dimethylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164694189
1'-(1-methyl-6-oxopyridine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164691166
1'-[2-(3-methoxyphenyl)acetyl]spiro[3H-chromene-2,4'-azepane]-4-one
CID 164691259
formic acid;1'-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]spiro[3H-chromene-2,4'-azepane]-4-one
CID 166598569
1'-(4-methyl-1,3-oxazole-5-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164698644
1'-(6-oxo-1H-pyridazine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164692536
1'-[3-(4-oxoquinazolin-3-yl)propanoyl]spiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 90586258
1'-[4-(4-chlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108757646

Frequently Asked Questions

What is the IUPAC name of 1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[3H-chromene-2,4'-azepane]-4-one?
The IUPAC name of 1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[3H-chromene-2,4'-azepane]-4-one (CID 164695858) is 1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[3H-chromene-2,4'-azepane]-4-one.
What is the SMILES notation for 1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[3H-chromene-2,4'-azepane]-4-one?
The canonical SMILES for 1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[3H-chromene-2,4'-azepane]-4-one is O=C1CC2(CCCN(C(=O)CCn3cnnc3)CC2)Oc2ccccc21.
What is the InChIKey of 1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[3H-chromene-2,4'-azepane]-4-one?
The InChIKey is ZGGHIZIYSZYKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c24-16-12-19(26-17-5-2-1-4-15(16)17)7-3-9-23(11-8-19)18(25)6-10-22-13-20-21-14-22/h1-2,4-5,13-14H,3,6-12H2.
What are the key properties of 1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[3H-chromene-2,4'-azepane]-4-one?
1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[3H-chromene-2,4'-azepane]-4-one has a molecular weight of 354.41 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[3H-chromene-2,4'-azepane]-4-one is sourced from PubChem (CID 164695858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).