2-(difluoromethyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrazole-3-carboxamide

C21H26F2N4O2 — CID 92609259

IUPAC2-(difluoromethyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrazole-3-carboxamide
SMILESCN1Cc2ccccc2OC2(CCC(N(C)C(=O)c3ccnn3C(F)F)CC2)C1
InChIInChI=1S/C21H26F2N4O2/c1-25-13-15-5-3-4-6-18(15)29-21(14-25)10-7-16(8-11-21)26(2)19(28)17-9-12-24-27(17)20(22)23/h3-6,9,12,16,20H,7-8,10-11,13-14H2,1-2H3
InChIKeyDDFQIFMXNCUHRQ-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.56
Rot. Bonds3

About 2-(difluoromethyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrazole-3-carboxamide

2-(difluoromethyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrazole-3-carboxamide (PubChem CID 92609259) has the molecular formula C21H26F2N4O2 and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrazole-3-carboxamide
PubChem CID92609259
Molecular FormulaC21H26F2N4O2
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC Name2-(difluoromethyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrazole-3-carboxamide
SMILESCN1Cc2ccccc2OC2(CCC(N(C)C(=O)c3ccnn3C(F)F)CC2)C1
InChIInChI=1S/C21H26F2N4O2/c1-25-13-15-5-3-4-6-18(15)29-21(14-25)10-7-16(8-11-21)26(2)19(28)17-9-12-24-27(17)20(22)23/h3-6,9,12,16,20H,7-8,10-11,13-14H2,1-2H3
InChIKeyDDFQIFMXNCUHRQ-UHFFFAOYSA-N
XLogP3.56
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-fluorophenyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)acetamide
CID 92609249
N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-cyclopropyl-N,1-dimethylpyrazole-5-carboxamide
CID 92550119
N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide
CID 92550106
N-methyl-N-[4-[(2R)-2-methylbutanoyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide
CID 92585776
(2-methylpyrazol-3-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
CID 91919632
1-[4'-(dimethylamino)spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]-3-pyrazol-1-ylpropan-1-one
CID 92606788
N-methyl-N-[4-[(1S,2R)-2-methylcyclopropanecarbonyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide
CID 92583652
N-(4-butanoylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide
CID 92586728
N-[4-(3-fluorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide
CID 92548803
N-[4-(3,3-dimethylbutanoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide
CID 92548762
N-methyl-N-[4-[(6-methyl-2-pyridinyl)methyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide
CID 92561643
N-[4-(2-ethoxyacetyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide
CID 92593061

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrazole-3-carboxamide?
The IUPAC name of 2-(difluoromethyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrazole-3-carboxamide (CID 92609259) is 2-(difluoromethyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrazole-3-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrazole-3-carboxamide is CN1Cc2ccccc2OC2(CCC(N(C)C(=O)c3ccnn3C(F)F)CC2)C1.
What is the InChIKey of 2-(difluoromethyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrazole-3-carboxamide?
The InChIKey is DDFQIFMXNCUHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O2/c1-25-13-15-5-3-4-6-18(15)29-21(14-25)10-7-16(8-11-21)26(2)19(28)17-9-12-24-27(17)20(22)23/h3-6,9,12,16,20H,7-8,10-11,13-14H2,1-2H3.
What are the key properties of 2-(difluoromethyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrazole-3-carboxamide?
2-(difluoromethyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrazole-3-carboxamide has a molecular weight of 404.46 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 92609259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).