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

C20H21F2N3O3 — CID 164697723

IUPAC1'-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]spiro[3H-chromene-2,4'-azepane]-4-one
SMILESCc1cc(C(=O)N2CCCC3(CC2)CC(=O)c2ccccc2O3)nn1C(F)F
InChIInChI=1S/C20H21F2N3O3/c1-13-11-15(23-25(13)19(21)22)18(27)24-9-4-7-20(8-10-24)12-16(26)14-5-2-3-6-17(14)28-20/h2-3,5-6,11,19H,4,7-10,12H2,1H3
InChIKeyGKIBTKCOXJVMCB-UHFFFAOYSA-N
MW389.40 g/mol
LogP3.62
Rot. Bonds2

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

1'-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]spiro[3H-chromene-2,4'-azepane]-4-one (PubChem CID 164697723) has the molecular formula C20H21F2N3O3 and a molecular weight of 389.40 g/mol. Its IUPAC name is 1'-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]spiro[3H-chromene-2,4'-azepane]-4-one.

Molecular Properties

Compound Name1'-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]spiro[3H-chromene-2,4'-azepane]-4-one
PubChem CID164697723
Molecular FormulaC20H21F2N3O3
Molecular Weight389.40 g/mol
Exact Mass389.16
IUPAC Name1'-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]spiro[3H-chromene-2,4'-azepane]-4-one
SMILESCc1cc(C(=O)N2CCCC3(CC2)CC(=O)c2ccccc2O3)nn1C(F)F
InChIInChI=1S/C20H21F2N3O3/c1-13-11-15(23-25(13)19(21)22)18(27)24-9-4-7-20(8-10-24)12-16(26)14-5-2-3-6-17(14)28-20/h2-3,5-6,11,19H,4,7-10,12H2,1H3
InChIKeyGKIBTKCOXJVMCB-UHFFFAOYSA-N
XLogP3.62
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.62
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'-(6-oxo-1H-pyridazine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164692536
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-dihydro-1,4-benzodioxine-6-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164700156
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
2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoic acid
CID 7260656
1'-(4-propan-2-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734251
1'-[2-(difluoromethylsulfonyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 41154125
[2-oxo-2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)ethyl]urea
CID 164695148
1'-(2-chlorobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260534

Frequently Asked Questions

What is the IUPAC name of 1'-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]spiro[3H-chromene-2,4'-azepane]-4-one?
The IUPAC name of 1'-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]spiro[3H-chromene-2,4'-azepane]-4-one (CID 164697723) is 1'-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]spiro[3H-chromene-2,4'-azepane]-4-one.
What is the SMILES notation for 1'-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]spiro[3H-chromene-2,4'-azepane]-4-one?
The canonical SMILES for 1'-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]spiro[3H-chromene-2,4'-azepane]-4-one is Cc1cc(C(=O)N2CCCC3(CC2)CC(=O)c2ccccc2O3)nn1C(F)F.
What is the InChIKey of 1'-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]spiro[3H-chromene-2,4'-azepane]-4-one?
The InChIKey is GKIBTKCOXJVMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O3/c1-13-11-15(23-25(13)19(21)22)18(27)24-9-4-7-20(8-10-24)12-16(26)14-5-2-3-6-17(14)28-20/h2-3,5-6,11,19H,4,7-10,12H2,1H3.
What are the key properties of 1'-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]spiro[3H-chromene-2,4'-azepane]-4-one?
1'-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]spiro[3H-chromene-2,4'-azepane]-4-one has a molecular weight of 389.40 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-(difluoromethyl)-5-methylpyrazole-3-carbonyl]spiro[3H-chromene-2,4'-azepane]-4-one is sourced from PubChem (CID 164697723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).