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

C20H25N5O2 — CID 98249612

IUPAC2-[(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
SMILESCc1cc(C)c2c(c1)NC(=O)[C@@H]2CC(=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C20H25N5O2/c1-12-8-13(2)19-14(20(27)22-15(19)9-12)10-18(26)21-11-17-24-23-16-6-4-3-5-7-25(16)17/h8-9,14H,3-7,10-11H2,1-2H3,(H,21,26)(H,22,27)/t14-/m1/s1
InChIKeyPVTKBMUFZKBIFM-CQSZACIVSA-N
MW367.45 g/mol
LogP2.36
Rot. Bonds4

About 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

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 (PubChem CID 98249612) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID98249612
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name2-[(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
SMILESCc1cc(C)c2c(c1)NC(=O)[C@@H]2CC(=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C20H25N5O2/c1-12-8-13(2)19-14(20(27)22-15(19)9-12)10-18(26)21-11-17-24-23-16-6-4-3-5-7-25(16)17/h8-9,14H,3-7,10-11H2,1-2H3,(H,21,26)(H,22,27)/t14-/m1/s1
InChIKeyPVTKBMUFZKBIFM-CQSZACIVSA-N
XLogP2.36
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(3R)-5-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 129402656
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 24676669
2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 46999266
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
2-(3-oxo-1-propan-2-ylpiperazin-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 56896917
N-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)acetamide
CID 107077197
1-[(3R)-2-oxoazepan-3-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 97080650
2-morpholin-3-yl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 56894102
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-(2,5-dioxoimidazolidin-1-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 72838546
2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 134018805
1-(1-methylpiperidin-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 60562914

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c2c(c1)NC(=O)[C@@H]2CC(=O)NCc1nnc2n1CCCCC2.
What is the InChIKey of 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?
The InChIKey is PVTKBMUFZKBIFM-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-12-8-13(2)19-14(20(27)22-15(19)9-12)10-18(26)21-11-17-24-23-16-6-4-3-5-7-25(16)17/h8-9,14H,3-7,10-11H2,1-2H3,(H,21,26)(H,22,27)/t14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 367.45 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98249612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).