N-(furan-3-ylmethyl)-1-(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methanamine

C13H18N4O2 — CID 131643439

IUPACN-(furan-3-ylmethyl)-1-(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methanamine
SMILESCc1nnn2c1COCC(CNCc1ccoc1)C2
InChIInChI=1S/C13H18N4O2/c1-10-13-9-19-8-12(6-17(13)16-15-10)5-14-4-11-2-3-18-7-11/h2-3,7,12,14H,4-6,8-9H2,1H3
InChIKeyYGLGQFHHAYSJTE-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.12
Rot. Bonds4

About N-(furan-3-ylmethyl)-1-(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methanamine

N-(furan-3-ylmethyl)-1-(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methanamine (PubChem CID 131643439) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is N-(furan-3-ylmethyl)-1-(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methanamine.

Molecular Properties

Compound NameN-(furan-3-ylmethyl)-1-(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methanamine
PubChem CID131643439
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC NameN-(furan-3-ylmethyl)-1-(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methanamine
SMILESCc1nnn2c1COCC(CNCc1ccoc1)C2
InChIInChI=1S/C13H18N4O2/c1-10-13-9-19-8-12(6-17(13)16-15-10)5-14-4-11-2-3-18-7-11/h2-3,7,12,14H,4-6,8-9H2,1H3
InChIKeyYGLGQFHHAYSJTE-UHFFFAOYSA-N
XLogP1.12
TPSA65.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(furan-3-ylmethyl)-1-(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methanamine?
The IUPAC name of N-(furan-3-ylmethyl)-1-(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methanamine (CID 131643439) is N-(furan-3-ylmethyl)-1-(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methanamine.
What is the SMILES notation for N-(furan-3-ylmethyl)-1-(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methanamine?
The canonical SMILES for N-(furan-3-ylmethyl)-1-(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methanamine is Cc1nnn2c1COCC(CNCc1ccoc1)C2.
What is the InChIKey of N-(furan-3-ylmethyl)-1-(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methanamine?
The InChIKey is YGLGQFHHAYSJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-10-13-9-19-8-12(6-17(13)16-15-10)5-14-4-11-2-3-18-7-11/h2-3,7,12,14H,4-6,8-9H2,1H3.
What are the key properties of N-(furan-3-ylmethyl)-1-(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methanamine?
N-(furan-3-ylmethyl)-1-(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methanamine has a molecular weight of 262.31 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-3-ylmethyl)-1-(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methanamine is sourced from PubChem (CID 131643439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).