9-methyl-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

C19H26N4O — CID 75382445

IUPAC9-methyl-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
SMILESCc1cccc2c1OCCCC2NCc1nnc2n1CCCCC2
InChIInChI=1S/C19H26N4O/c1-14-7-5-8-15-16(9-6-12-24-19(14)15)20-13-18-22-21-17-10-3-2-4-11-23(17)18/h5,7-8,16,20H,2-4,6,9-13H2,1H3
InChIKeyRRVVVTYFRIEYLK-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.32
Rot. Bonds3

About 9-methyl-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

9-methyl-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 75382445) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is 9-methyl-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 Name9-methyl-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 CID75382445
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name9-methyl-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
SMILESCc1cccc2c1OCCCC2NCc1nnc2n1CCCCC2
InChIInChI=1S/C19H26N4O/c1-14-7-5-8-15-16(9-6-12-24-19(14)15)20-13-18-22-21-17-10-3-2-4-11-23(17)18/h5,7-8,16,20H,2-4,6,9-13H2,1H3
InChIKeyRRVVVTYFRIEYLK-UHFFFAOYSA-N
XLogP3.32
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-methyl-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 9-methyl-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 9-methyl-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 75382445) is 9-methyl-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 9-methyl-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 9-methyl-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 Cc1cccc2c1OCCCC2NCc1nnc2n1CCCCC2.
What is the InChIKey of 9-methyl-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 RRVVVTYFRIEYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O/c1-14-7-5-8-15-16(9-6-12-24-19(14)15)20-13-18-22-21-17-10-3-2-4-11-23(17)18/h5,7-8,16,20H,2-4,6,9-13H2,1H3.
What are the key properties of 9-methyl-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?
9-methyl-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 326.44 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-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 75382445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).