1'-(1,5-dimethylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one

C20H23N3O3 — CID 164694189

IUPAC1'-(1,5-dimethylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
SMILESCc1c(C(=O)N2CCCC3(CC2)CC(=O)c2ccccc2O3)cnn1C
InChIInChI=1S/C20H23N3O3/c1-14-16(13-21-22(14)2)19(25)23-10-5-8-20(9-11-23)12-17(24)15-6-3-4-7-18(15)26-20/h3-4,6-7,13H,5,8-12H2,1-2H3
InChIKeySHRWIARQHCAPDL-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.76
Rot. Bonds1

About 1'-(1,5-dimethylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one

1'-(1,5-dimethylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one (PubChem CID 164694189) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1'-(1,5-dimethylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one.

Molecular Properties

Compound Name1'-(1,5-dimethylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
PubChem CID164694189
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name1'-(1,5-dimethylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
SMILESCc1c(C(=O)N2CCCC3(CC2)CC(=O)c2ccccc2O3)cnn1C
InChIInChI=1S/C20H23N3O3/c1-14-16(13-21-22(14)2)19(25)23-10-5-8-20(9-11-23)12-17(24)15-6-3-4-7-18(15)26-20/h3-4,6-7,13H,5,8-12H2,1-2H3
InChIKeySHRWIARQHCAPDL-UHFFFAOYSA-N
XLogP2.76
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1'-(4-methyl-1,3-oxazole-5-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164698644
1'-(5-methyl-1-quinolin-2-ylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108810861
1'-(1-methyl-6-oxopyridine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164691166
2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoic acid
CID 7260656
1'-(6-oxo-1H-pyridazine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164692536
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'-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]spiro[3H-chromene-2,4'-azepane]-4-one
CID 164697723
1'-(1H-indole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164695838
1'-(1,4-dimethylpyrazol-5-yl)sulfonylspiro[3H-chromene-2,4'-azepane]-4-one
CID 165420390
1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[3H-chromene-2,4'-azepane]-4-one
CID 164695858
(1,5-dimethylpyrazol-4-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone
CID 95854005

Frequently Asked Questions

What is the IUPAC name of 1'-(1,5-dimethylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one?
The IUPAC name of 1'-(1,5-dimethylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one (CID 164694189) is 1'-(1,5-dimethylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one.
What is the SMILES notation for 1'-(1,5-dimethylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one?
The canonical SMILES for 1'-(1,5-dimethylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one is Cc1c(C(=O)N2CCCC3(CC2)CC(=O)c2ccccc2O3)cnn1C.
What is the InChIKey of 1'-(1,5-dimethylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one?
The InChIKey is SHRWIARQHCAPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-14-16(13-21-22(14)2)19(25)23-10-5-8-20(9-11-23)12-17(24)15-6-3-4-7-18(15)26-20/h3-4,6-7,13H,5,8-12H2,1-2H3.
What are the key properties of 1'-(1,5-dimethylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one?
1'-(1,5-dimethylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one has a molecular weight of 353.42 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1,5-dimethylpyrazole-4-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one is sourced from PubChem (CID 164694189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).