N-(cyclobutadienyl)-N-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine

C13H15N3O — CID 67280162

IUPACN-(cyclobutadienyl)-N-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine
SMILESCN(C1=CC=C1)c1ccc2c(n1)OCCNC2
InChIInChI=1S/C13H15N3O/c1-16(11-3-2-4-11)12-6-5-10-9-14-7-8-17-13(10)15-12/h2-6,14H,7-9H2,1H3
InChIKeyGXWGHUHIPSMIBI-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.45
Rot. Bonds2

About N-(cyclobutadienyl)-N-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine

N-(cyclobutadienyl)-N-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine (PubChem CID 67280162) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is N-(cyclobutadienyl)-N-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine.

Molecular Properties

Compound NameN-(cyclobutadienyl)-N-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine
PubChem CID67280162
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC NameN-(cyclobutadienyl)-N-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine
SMILESCN(C1=CC=C1)c1ccc2c(n1)OCCNC2
InChIInChI=1S/C13H15N3O/c1-16(11-3-2-4-11)12-6-5-10-9-14-7-8-17-13(10)15-12/h2-6,14H,7-9H2,1H3
InChIKeyGXWGHUHIPSMIBI-UHFFFAOYSA-N
XLogP1.45
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cyclobutadienyl)-N-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine?
The IUPAC name of N-(cyclobutadienyl)-N-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine (CID 67280162) is N-(cyclobutadienyl)-N-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine.
What is the SMILES notation for N-(cyclobutadienyl)-N-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine?
The canonical SMILES for N-(cyclobutadienyl)-N-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine is CN(C1=CC=C1)c1ccc2c(n1)OCCNC2.
What is the InChIKey of N-(cyclobutadienyl)-N-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine?
The InChIKey is GXWGHUHIPSMIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-16(11-3-2-4-11)12-6-5-10-9-14-7-8-17-13(10)15-12/h2-6,14H,7-9H2,1H3.
What are the key properties of N-(cyclobutadienyl)-N-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine?
N-(cyclobutadienyl)-N-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine has a molecular weight of 229.28 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutadienyl)-N-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-amine is sourced from PubChem (CID 67280162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).