[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate

C24H25N3O3 — CID 55547413

IUPAC[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1cc(C)n(CCC(=O)OCC(=O)N2c3ccccc3CCc3ccccc32)n1
InChIInChI=1S/C24H25N3O3/c1-17-15-18(2)26(25-17)14-13-24(29)30-16-23(28)27-21-9-5-3-7-19(21)11-12-20-8-4-6-10-22(20)27/h3-10,15H,11-14,16H2,1-2H3
InChIKeyYOIGXIXTMBPBRU-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.90
Rot. Bonds5

About [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate

[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate (PubChem CID 55547413) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Name[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
PubChem CID55547413
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
SMILESCc1cc(C)n(CCC(=O)OCC(=O)N2c3ccccc3CCc3ccccc32)n1
InChIInChI=1S/C24H25N3O3/c1-17-15-18(2)26(25-17)14-13-24(29)30-16-23(28)27-21-9-5-3-7-19(21)11-12-20-8-4-6-10-22(20)27/h3-10,15H,11-14,16H2,1-2H3
InChIKeyYOIGXIXTMBPBRU-UHFFFAOYSA-N
XLogP3.90
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoate
CID 166205268
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55505462
[2-(carbamoylamino)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 30237813
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 24653007
[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55561936
3-phenoxypropyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55568167
methyl 1-[2-[3-(3,5-dimethylpyrazol-1-yl)propanoyloxy]acetyl]piperidine-4-carboxylate
CID 55506189
2-(3-methylphenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562154
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55506269
[2-(4-anilino-N-propan-2-ylanilino)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55506974
(2,5-dimethylphenyl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562950
2-(4-chlorophenoxy)ethyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562039

Frequently Asked Questions

What is the IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The IUPAC name of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate (CID 55547413) is [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate.
What is the SMILES notation for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The canonical SMILES for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate is Cc1cc(C)n(CCC(=O)OCC(=O)N2c3ccccc3CCc3ccccc32)n1.
What is the InChIKey of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
The InChIKey is YOIGXIXTMBPBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-17-15-18(2)26(25-17)14-13-24(29)30-16-23(28)27-21-9-5-3-7-19(21)11-12-20-8-4-6-10-22(20)27/h3-10,15H,11-14,16H2,1-2H3.
What are the key properties of [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate?
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate has a molecular weight of 403.48 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 3-(3,5-dimethylpyrazol-1-yl)propanoate is sourced from PubChem (CID 55547413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).