[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone

C25H30N4O3 — CID 91919629

IUPAC[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
SMILESCc1cc(C)n(Cc2ccc(C(=O)N3Cc4ccccc4OC4(CCN(C)CC4)C3)o2)n1
InChIInChI=1S/C25H30N4O3/c1-18-14-19(2)29(26-18)16-21-8-9-23(31-21)24(30)28-15-20-6-4-5-7-22(20)32-25(17-28)10-12-27(3)13-11-25/h4-9,14H,10-13,15-17H2,1-3H3
InChIKeyGBXMEZBVYBBKPX-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.64
Rot. Bonds3

About [5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone

[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone (PubChem CID 91919629) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is [5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone.

Molecular Properties

Compound Name[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
PubChem CID91919629
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
SMILESCc1cc(C)n(Cc2ccc(C(=O)N3Cc4ccccc4OC4(CCN(C)CC4)C3)o2)n1
InChIInChI=1S/C25H30N4O3/c1-18-14-19(2)29(26-18)16-21-8-9-23(31-21)24(30)28-15-20-6-4-5-7-22(20)32-25(17-28)10-12-27(3)13-11-25/h4-9,14H,10-13,15-17H2,1-3H3
InChIKeyGBXMEZBVYBBKPX-UHFFFAOYSA-N
XLogP3.64
TPSA63.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone with MolForge

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Related Compounds

(5-methylpyrazin-2-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
CID 91919615
1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one
CID 91919626
(2-methylpyrazol-3-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
CID 91919632
[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95330872
5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(1-methylpiperidin-4-yl)furan-2-carboxamide
CID 19467753
[4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methanone
CID 20932453
2-amino-1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-3-phenylpropan-1-one
CID 110234773
[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-[4-(2-methoxyethoxy)piperidin-1-yl]methanone
CID 91918280
(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-(1-phenylcyclopropyl)methanone
CID 91919622
1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-2-phenoxyethanone
CID 91919618
sodium 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylate
CID 19616340
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methanone
CID 91946694

Frequently Asked Questions

What is the IUPAC name of [5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone?
The IUPAC name of [5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone (CID 91919629) is [5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone.
What is the SMILES notation for [5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone?
The canonical SMILES for [5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone is Cc1cc(C)n(Cc2ccc(C(=O)N3Cc4ccccc4OC4(CCN(C)CC4)C3)o2)n1.
What is the InChIKey of [5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone?
The InChIKey is GBXMEZBVYBBKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-18-14-19(2)29(26-18)16-21-8-9-23(31-21)24(30)28-15-20-6-4-5-7-22(20)32-25(17-28)10-12-27(3)13-11-25/h4-9,14H,10-13,15-17H2,1-3H3.
What are the key properties of [5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone?
[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone has a molecular weight of 434.54 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone is sourced from PubChem (CID 91919629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).