7-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 71916317

IUPAC7-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
SMILESCc1ccc2c(c1)C(NCc1nnc3n1CCCCC3)CCCO2
InChIInChI=1S/C19H26N4O/c1-14-8-9-17-15(12-14)16(6-5-11-24-17)20-13-19-22-21-18-7-3-2-4-10-23(18)19/h8-9,12,16,20H,2-7,10-11,13H2,1H3
InChIKeyWZWUVSKBUYPZIN-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.32
Rot. Bonds3

About 7-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

7-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 71916317) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is 7-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 Name7-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 CID71916317
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name7-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
SMILESCc1ccc2c(c1)C(NCc1nnc3n1CCCCC3)CCCO2
InChIInChI=1S/C19H26N4O/c1-14-8-9-17-15(12-14)16(6-5-11-24-17)20-13-19-22-21-18-7-3-2-4-10-23(18)19/h8-9,12,16,20H,2-7,10-11,13H2,1H3
InChIKeyWZWUVSKBUYPZIN-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 7-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 7-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 7-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 71916317) is 7-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 7-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 7-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 Cc1ccc2c(c1)C(NCc1nnc3n1CCCCC3)CCCO2.
What is the InChIKey of 7-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 WZWUVSKBUYPZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O/c1-14-8-9-17-15(12-14)16(6-5-11-24-17)20-13-19-22-21-18-7-3-2-4-10-23(18)19/h8-9,12,16,20H,2-7,10-11,13H2,1H3.
What are the key properties of 7-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?
7-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 7-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 71916317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).