N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-cyclopropyl-N,1-dimethylpyrazole-5-carboxamide

C25H32N4O3 — CID 92550119

IUPACN-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-cyclopropyl-N,1-dimethylpyrazole-5-carboxamide
SMILESCC(=O)N1Cc2ccccc2OC2(CCC(N(C)C(=O)c3cc(C4CC4)nn3C)CC2)C1
InChIInChI=1S/C25H32N4O3/c1-17(30)29-15-19-6-4-5-7-23(19)32-25(16-29)12-10-20(11-13-25)27(2)24(31)22-14-21(18-8-9-18)26-28(22)3/h4-7,14,18,20H,8-13,15-16H2,1-3H3
InChIKeyOQJFFYHDVJMKLB-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.49
Rot. Bonds3

About N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-cyclopropyl-N,1-dimethylpyrazole-5-carboxamide

N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-cyclopropyl-N,1-dimethylpyrazole-5-carboxamide (PubChem CID 92550119) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-cyclopropyl-N,1-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-cyclopropyl-N,1-dimethylpyrazole-5-carboxamide
PubChem CID92550119
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC NameN-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-cyclopropyl-N,1-dimethylpyrazole-5-carboxamide
SMILESCC(=O)N1Cc2ccccc2OC2(CCC(N(C)C(=O)c3cc(C4CC4)nn3C)CC2)C1
InChIInChI=1S/C25H32N4O3/c1-17(30)29-15-19-6-4-5-7-23(19)32-25(16-29)12-10-20(11-13-25)27(2)24(31)22-14-21(18-8-9-18)26-28(22)3/h4-7,14,18,20H,8-13,15-16H2,1-3H3
InChIKeyOQJFFYHDVJMKLB-UHFFFAOYSA-N
XLogP3.49
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide
CID 92550106
N-(4-butanoylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide
CID 92586728
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-(2-ethoxyacetyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide
CID 92593061
N-[4-(3-fluorobenzoyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide
CID 92548803
2-(difluoromethyl)-N-methyl-N-(4-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)pyrazole-3-carboxamide
CID 92609259
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-[(2R)-2-methylbutanoyl]spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]acetamide
CID 92585776
1-[4'-[cyclohexen-1-ylmethyl(methyl)amino]spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclohexane]-4-yl]ethanone
CID 92550095
N-[4-(cyclohexene-1-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl]-N-methylacetamide
CID 92548759
1-[4-(1-methylpiperidine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone
CID 134788094
1-[1'-(oxane-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone
CID 95853993

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-cyclopropyl-N,1-dimethylpyrazole-5-carboxamide?
The IUPAC name of N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-cyclopropyl-N,1-dimethylpyrazole-5-carboxamide (CID 92550119) is N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-cyclopropyl-N,1-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-cyclopropyl-N,1-dimethylpyrazole-5-carboxamide?
The canonical SMILES for N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-cyclopropyl-N,1-dimethylpyrazole-5-carboxamide is CC(=O)N1Cc2ccccc2OC2(CCC(N(C)C(=O)c3cc(C4CC4)nn3C)CC2)C1.
What is the InChIKey of N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-cyclopropyl-N,1-dimethylpyrazole-5-carboxamide?
The InChIKey is OQJFFYHDVJMKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-17(30)29-15-19-6-4-5-7-23(19)32-25(16-29)12-10-20(11-13-25)27(2)24(31)22-14-21(18-8-9-18)26-28(22)3/h4-7,14,18,20H,8-13,15-16H2,1-3H3.
What are the key properties of N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-cyclopropyl-N,1-dimethylpyrazole-5-carboxamide?
N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-cyclopropyl-N,1-dimethylpyrazole-5-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-3-cyclopropyl-N,1-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 92550119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).