3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide

C20H23N5O3 — CID 51266340

IUPAC3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
SMILESCc1ccc2c(c1)C(=O)N(CCC(=O)NCc1nnc3n1CCCCC3)C2=O
InChIInChI=1S/C20H23N5O3/c1-13-6-7-14-15(11-13)20(28)25(19(14)27)10-8-18(26)21-12-17-23-22-16-5-3-2-4-9-24(16)17/h6-7,11H,2-5,8-10,12H2,1H3,(H,21,26)
InChIKeyVOKBPEZFZICOMJ-UHFFFAOYSA-N
MW381.44 g/mol
LogP1.62
Rot. Bonds5

About 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide

3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide (PubChem CID 51266340) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
PubChem CID51266340
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
SMILESCc1ccc2c(c1)C(=O)N(CCC(=O)NCc1nnc3n1CCCCC3)C2=O
InChIInChI=1S/C20H23N5O3/c1-13-6-7-14-15(11-13)20(28)25(19(14)27)10-8-18(26)21-12-17-23-22-16-5-3-2-4-9-24(16)17/h6-7,11H,2-5,8-10,12H2,1H3,(H,21,26)
InChIKeyVOKBPEZFZICOMJ-UHFFFAOYSA-N
XLogP1.62
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
CID 46524856
N-[(2,4-dimethylphenyl)methyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 46591341
N-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 97199289
3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]propanamide
CID 36543812
N-(2-hydroxypropyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 78855951
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
CID 51134183
2-(4-methylphenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 47017167
N-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 60551623
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4-methylphenyl)urea
CID 17469528
1,4,7-trimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)indole-2-carboxamide
CID 46976546
2-[(3R)-4,6-dimethyl-2-oxo-1,3-dihydroindol-3-yl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 98249612
4-phenyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)butanamide
CID 47044256

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide?
The IUPAC name of 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide (CID 51266340) is 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide?
The canonical SMILES for 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide is Cc1ccc2c(c1)C(=O)N(CCC(=O)NCc1nnc3n1CCCCC3)C2=O.
What is the InChIKey of 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide?
The InChIKey is VOKBPEZFZICOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-13-6-7-14-15(11-13)20(28)25(19(14)27)10-8-18(26)21-12-17-23-22-16-5-3-2-4-9-24(16)17/h6-7,11H,2-5,8-10,12H2,1H3,(H,21,26).
What are the key properties of 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide?
3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide has a molecular weight of 381.44 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide is sourced from PubChem (CID 51266340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).