7-methyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C19H22N4O — CID 75471359

IUPAC7-methyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1ccc2c(c1)C(NC(C)c1nnc3ccccn13)CCCO2
InChIInChI=1S/C19H22N4O/c1-13-8-9-17-15(12-13)16(6-5-11-24-17)20-14(2)19-22-21-18-7-3-4-10-23(18)19/h3-4,7-10,12,14,16,20H,5-6,11H2,1-2H3
InChIKeyXCECHDUKHFCYOY-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.60
Rot. Bonds3

About 7-methyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

7-methyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 75471359) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is 7-methyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name7-methyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID75471359
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name7-methyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1ccc2c(c1)C(NC(C)c1nnc3ccccn13)CCCO2
InChIInChI=1S/C19H22N4O/c1-13-8-9-17-15(12-13)16(6-5-11-24-17)20-14(2)19-22-21-18-7-3-4-10-23(18)19/h3-4,7-10,12,14,16,20H,5-6,11H2,1-2H3
InChIKeyXCECHDUKHFCYOY-UHFFFAOYSA-N
XLogP3.60
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 7-methyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 75471359) is 7-methyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 7-methyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 7-methyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cc1ccc2c(c1)C(NC(C)c1nnc3ccccn13)CCCO2.
What is the InChIKey of 7-methyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is XCECHDUKHFCYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O/c1-13-8-9-17-15(12-13)16(6-5-11-24-17)20-14(2)19-22-21-18-7-3-4-10-23(18)19/h3-4,7-10,12,14,16,20H,5-6,11H2,1-2H3.
What are the key properties of 7-methyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
7-methyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 322.41 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 75471359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).