2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)cycloheptyl]isoindole-1,3-dione

C23H29N5O2 — CID 154836117

IUPAC2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)cycloheptyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1CCCCC(NCc2nnc3n2CCCCC3)C1
InChIInChI=1S/C23H29N5O2/c29-22-18-10-5-6-11-19(18)23(30)28(22)17-9-4-3-8-16(14-17)24-15-21-26-25-20-12-2-1-7-13-27(20)21/h5-6,10-11,16-17,24H,1-4,7-9,12-15H2
InChIKeyKOGSQAMXAGJWMJ-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.09
Rot. Bonds4

About 2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)cycloheptyl]isoindole-1,3-dione

2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)cycloheptyl]isoindole-1,3-dione (PubChem CID 154836117) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)cycloheptyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)cycloheptyl]isoindole-1,3-dione
PubChem CID154836117
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)cycloheptyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1CCCCC(NCc2nnc3n2CCCCC3)C1
InChIInChI=1S/C23H29N5O2/c29-22-18-10-5-6-11-19(18)23(30)28(22)17-9-4-3-8-16(14-17)24-15-21-26-25-20-12-2-1-7-13-27(20)21/h5-6,10-11,16-17,24H,1-4,7-9,12-15H2
InChIKeyKOGSQAMXAGJWMJ-UHFFFAOYSA-N
XLogP3.09
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)cycloheptyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)cycloheptyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)cycloheptyl]isoindole-1,3-dione (CID 154836117) is 2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)cycloheptyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)cycloheptyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)cycloheptyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C1CCCCC(NCc2nnc3n2CCCCC3)C1.
What is the InChIKey of 2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)cycloheptyl]isoindole-1,3-dione?
The InChIKey is KOGSQAMXAGJWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c29-22-18-10-5-6-11-19(18)23(30)28(22)17-9-4-3-8-16(14-17)24-15-21-26-25-20-12-2-1-7-13-27(20)21/h5-6,10-11,16-17,24H,1-4,7-9,12-15H2.
What are the key properties of 2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)cycloheptyl]isoindole-1,3-dione?
2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)cycloheptyl]isoindole-1,3-dione has a molecular weight of 407.52 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)cycloheptyl]isoindole-1,3-dione is sourced from PubChem (CID 154836117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).