1-(4-chloro-3-methoxyphenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanamine

C16H21ClN4O2 — CID 138012809

IUPAC1-(4-chloro-3-methoxyphenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanamine
SMILESCOc1cc(CN(C)Cc2nnc3n2CCOCC3)ccc1Cl
InChIInChI=1S/C16H21ClN4O2/c1-20(10-12-3-4-13(17)14(9-12)22-2)11-16-19-18-15-5-7-23-8-6-21(15)16/h3-4,9H,5-8,10-11H2,1-2H3
InChIKeyKYRMBUKETCEZAY-UHFFFAOYSA-N
MW336.82 g/mol
LogP2.14
Rot. Bonds5

About 1-(4-chloro-3-methoxyphenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanamine

1-(4-chloro-3-methoxyphenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanamine (PubChem CID 138012809) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 1-(4-chloro-3-methoxyphenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(4-chloro-3-methoxyphenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanamine
PubChem CID138012809
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name1-(4-chloro-3-methoxyphenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanamine
SMILESCOc1cc(CN(C)Cc2nnc3n2CCOCC3)ccc1Cl
InChIInChI=1S/C16H21ClN4O2/c1-20(10-12-3-4-13(17)14(9-12)22-2)11-16-19-18-15-5-7-23-8-6-21(15)16/h3-4,9H,5-8,10-11H2,1-2H3
InChIKeyKYRMBUKETCEZAY-UHFFFAOYSA-N
XLogP2.14
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-chloro-3-methoxyphenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methoxyphenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanamine?
The IUPAC name of 1-(4-chloro-3-methoxyphenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanamine (CID 138012809) is 1-(4-chloro-3-methoxyphenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-(4-chloro-3-methoxyphenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanamine?
The canonical SMILES for 1-(4-chloro-3-methoxyphenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanamine is COc1cc(CN(C)Cc2nnc3n2CCOCC3)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methoxyphenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanamine?
The InChIKey is KYRMBUKETCEZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-20(10-12-3-4-13(17)14(9-12)22-2)11-16-19-18-15-5-7-23-8-6-21(15)16/h3-4,9H,5-8,10-11H2,1-2H3.
What are the key properties of 1-(4-chloro-3-methoxyphenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanamine?
1-(4-chloro-3-methoxyphenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanamine has a molecular weight of 336.82 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methoxyphenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanamine is sourced from PubChem (CID 138012809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).