7,8-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C20H28N4O — CID 71968623

IUPAC7,8-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cc2c(cc1C)C(NCc1nnc3n1CCCCC3)CCCO2
InChIInChI=1S/C20H28N4O/c1-14-11-16-17(7-6-10-25-18(16)12-15(14)2)21-13-20-23-22-19-8-4-3-5-9-24(19)20/h11-12,17,21H,3-10,13H2,1-2H3
InChIKeyNKBLFPZNNVJOSH-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.62
Rot. Bonds3

About 7,8-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

7,8-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 71968623) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 7,8-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name7,8-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID71968623
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name7,8-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cc2c(cc1C)C(NCc1nnc3n1CCCCC3)CCCO2
InChIInChI=1S/C20H28N4O/c1-14-11-16-17(7-6-10-25-18(16)12-15(14)2)21-13-20-23-22-19-8-4-3-5-9-24(19)20/h11-12,17,21H,3-10,13H2,1-2H3
InChIKeyNKBLFPZNNVJOSH-UHFFFAOYSA-N
XLogP3.62
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7,8-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 7,8-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 71968623) is 7,8-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 7,8-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 7,8-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cc1cc2c(cc1C)C(NCc1nnc3n1CCCCC3)CCCO2.
What is the InChIKey of 7,8-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is NKBLFPZNNVJOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-14-11-16-17(7-6-10-25-18(16)12-15(14)2)21-13-20-23-22-19-8-4-3-5-9-24(19)20/h11-12,17,21H,3-10,13H2,1-2H3.
What are the key properties of 7,8-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
7,8-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 340.47 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 71968623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).