6-[5-[(2-methyl-4H-azepin-7-yl)methyl]-2H-triazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazine

C18H19N5O — CID 142830801

IUPAC6-[5-[(2-methyl-4H-azepin-7-yl)methyl]-2H-triazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC1=CCC=CC(Cc2n[nH]nc2-c2ccc3c(c2)NCCO3)=N1
InChIInChI=1S/C18H19N5O/c1-12-4-2-3-5-14(20-12)11-16-18(22-23-21-16)13-6-7-17-15(10-13)19-8-9-24-17/h3-7,10,19H,2,8-9,11H2,1H3,(H,21,22,23)
InChIKeyNZTPGIPQSDQOJU-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.12
Rot. Bonds3

About 6-[5-[(2-methyl-4H-azepin-7-yl)methyl]-2H-triazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazine

6-[5-[(2-methyl-4H-azepin-7-yl)methyl]-2H-triazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 142830801) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 6-[5-[(2-methyl-4H-azepin-7-yl)methyl]-2H-triazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-[5-[(2-methyl-4H-azepin-7-yl)methyl]-2H-triazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID142830801
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name6-[5-[(2-methyl-4H-azepin-7-yl)methyl]-2H-triazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC1=CCC=CC(Cc2n[nH]nc2-c2ccc3c(c2)NCCO3)=N1
InChIInChI=1S/C18H19N5O/c1-12-4-2-3-5-14(20-12)11-16-18(22-23-21-16)13-6-7-17-15(10-13)19-8-9-24-17/h3-7,10,19H,2,8-9,11H2,1H3,(H,21,22,23)
InChIKeyNZTPGIPQSDQOJU-UHFFFAOYSA-N
XLogP3.12
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[5-[(2-methyl-4H-azepin-7-yl)methyl]-2H-triazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(2-methyl-4H-azepin-7-yl)methyl]-2H-triazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 6-[5-[(2-methyl-4H-azepin-7-yl)methyl]-2H-triazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazine (CID 142830801) is 6-[5-[(2-methyl-4H-azepin-7-yl)methyl]-2H-triazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-[5-[(2-methyl-4H-azepin-7-yl)methyl]-2H-triazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-[5-[(2-methyl-4H-azepin-7-yl)methyl]-2H-triazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazine is CC1=CCC=CC(Cc2n[nH]nc2-c2ccc3c(c2)NCCO3)=N1.
What is the InChIKey of 6-[5-[(2-methyl-4H-azepin-7-yl)methyl]-2H-triazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is NZTPGIPQSDQOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-12-4-2-3-5-14(20-12)11-16-18(22-23-21-16)13-6-7-17-15(10-13)19-8-9-24-17/h3-7,10,19H,2,8-9,11H2,1H3,(H,21,22,23).
What are the key properties of 6-[5-[(2-methyl-4H-azepin-7-yl)methyl]-2H-triazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazine?
6-[5-[(2-methyl-4H-azepin-7-yl)methyl]-2H-triazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 321.38 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(2-methyl-4H-azepin-7-yl)methyl]-2H-triazol-4-yl]-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 142830801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).