N-(4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-ylmethyl)-1-phenylmethanamine

C18H18N4O — CID 138380474

IUPACN-(4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-ylmethyl)-1-phenylmethanamine
SMILESc1ccc(CNCc2nnc3n2-c2ccccc2COC3)cc1
InChIInChI=1S/C18H18N4O/c1-2-6-14(7-3-1)10-19-11-17-20-21-18-13-23-12-15-8-4-5-9-16(15)22(17)18/h1-9,19H,10-13H2
InChIKeyWZMYJVXMFVQUAV-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.59
Rot. Bonds4

About N-(4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-ylmethyl)-1-phenylmethanamine

N-(4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-ylmethyl)-1-phenylmethanamine (PubChem CID 138380474) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is N-(4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-ylmethyl)-1-phenylmethanamine.

Molecular Properties

Compound NameN-(4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-ylmethyl)-1-phenylmethanamine
PubChem CID138380474
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC NameN-(4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-ylmethyl)-1-phenylmethanamine
SMILESc1ccc(CNCc2nnc3n2-c2ccccc2COC3)cc1
InChIInChI=1S/C18H18N4O/c1-2-6-14(7-3-1)10-19-11-17-20-21-18-13-23-12-15-8-4-5-9-16(15)22(17)18/h1-9,19H,10-13H2
InChIKeyWZMYJVXMFVQUAV-UHFFFAOYSA-N
XLogP2.59
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-ylmethyl)-1-phenylmethanamine with MolForge

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Related Compounds

N-(4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-1-ylmethyl)-1-phenylmethanamine;hydrochloride
CID 163340674
1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
CID 141094767
1-phenyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)methanamine;hydrochloride
CID 154919057
N-benzyl-1-phenylmethanamine;hydrate
CID 173452781
N-benzyl-1-phenylmethanamine;λ2-stannane;hydrochloride
CID 174862297
N-(4,5-dihydro-[1,2,4]triazolo[4,3-a]quinolin-1-ylmethyl)cyclohexanecarboxamide
CID 25336822
(5R)-3-[(benzylamino)methyl]-5-methyl-7-propyl-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one;hydrochloride
CID 171317301
N-benzyl-1-phenylmethanamine;dichlorotitanium
CID 174633271
N-[(1-cyclopropylimidazol-2-yl)methyl]-1-phenylmethanamine
CID 165476027
(5S)-3-[(benzylamino)methyl]-7-ethyl-5-(2-methylpropyl)-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-6-one
CID 164692702
N-benzyl-1-(4H-imidazol-5-yl)methanamine
CID 126422055
N-benzyl-1-(2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 19063201

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-ylmethyl)-1-phenylmethanamine?
The IUPAC name of N-(4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-ylmethyl)-1-phenylmethanamine (CID 138380474) is N-(4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-ylmethyl)-1-phenylmethanamine.
What is the SMILES notation for N-(4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-ylmethyl)-1-phenylmethanamine?
The canonical SMILES for N-(4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-ylmethyl)-1-phenylmethanamine is c1ccc(CNCc2nnc3n2-c2ccccc2COC3)cc1.
What is the InChIKey of N-(4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-ylmethyl)-1-phenylmethanamine?
The InChIKey is WZMYJVXMFVQUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-2-6-14(7-3-1)10-19-11-17-20-21-18-13-23-12-15-8-4-5-9-16(15)22(17)18/h1-9,19H,10-13H2.
What are the key properties of N-(4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-ylmethyl)-1-phenylmethanamine?
N-(4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-ylmethyl)-1-phenylmethanamine has a molecular weight of 306.37 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-1-ylmethyl)-1-phenylmethanamine is sourced from PubChem (CID 138380474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).