7-fluoro-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

C18H23FN4O — CID 75382442

IUPAC7-fluoro-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
SMILESFc1ccc2c(c1)C(NCc1nnc3n1CCCCC3)CCCO2
InChIInChI=1S/C18H23FN4O/c19-13-7-8-16-14(11-13)15(5-4-10-24-16)20-12-18-22-21-17-6-2-1-3-9-23(17)18/h7-8,11,15,20H,1-6,9-10,12H2
InChIKeyJQMMUMVKAHYIMM-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.15
Rot. Bonds3

About 7-fluoro-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-fluoro-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 75382442) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is 7-fluoro-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-fluoro-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 CID75382442
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name7-fluoro-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
SMILESFc1ccc2c(c1)C(NCc1nnc3n1CCCCC3)CCCO2
InChIInChI=1S/C18H23FN4O/c19-13-7-8-16-14(11-13)15(5-4-10-24-16)20-12-18-22-21-17-6-2-1-3-9-23(17)18/h7-8,11,15,20H,1-6,9-10,12H2
InChIKeyJQMMUMVKAHYIMM-UHFFFAOYSA-N
XLogP3.15
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-fluoro-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-fluoro-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-fluoro-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 75382442) is 7-fluoro-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-fluoro-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-fluoro-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 Fc1ccc2c(c1)C(NCc1nnc3n1CCCCC3)CCCO2.
What is the InChIKey of 7-fluoro-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 JQMMUMVKAHYIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O/c19-13-7-8-16-14(11-13)15(5-4-10-24-16)20-12-18-22-21-17-6-2-1-3-9-23(17)18/h7-8,11,15,20H,1-6,9-10,12H2.
What are the key properties of 7-fluoro-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-fluoro-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 330.41 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-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 75382442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).