3-[(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C18H21N7O2 — CID 169345312

IUPAC3-[(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCCCN1C(=O)C(C)(C)COc2cc(NC=C(C#N)c3nn[nH]n3)ccc21
InChIInChI=1S/C18H21N7O2/c1-4-7-25-14-6-5-13(8-15(14)27-11-18(2,3)17(25)26)20-10-12(9-19)16-21-23-24-22-16/h5-6,8,10,20H,4,7,11H2,1-3H3,(H,21,22,23,24)
InChIKeyWJMVGVQUASXVCE-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.34
Rot. Bonds5

About 3-[(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345312) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 3-[(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345312
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name3-[(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCCCN1C(=O)C(C)(C)COc2cc(NC=C(C#N)c3nn[nH]n3)ccc21
InChIInChI=1S/C18H21N7O2/c1-4-7-25-14-6-5-13(8-15(14)27-11-18(2,3)17(25)26)20-10-12(9-19)16-21-23-24-22-16/h5-6,8,10,20H,4,7,11H2,1-3H3,(H,21,22,23,24)
InChIKeyWJMVGVQUASXVCE-UHFFFAOYSA-N
XLogP2.34
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-(2H-tetrazol-5-yl)-3-[(1,3,3-trimethyl-2-oxoindol-5-yl)amino]prop-2-enenitrile
CID 169346410
3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343524
1-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea
CID 30377690
4-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide
CID 40886812
4-bromo-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide
CID 40886875
3-[(3,3-dimethyl-1-oxo-2,4-dihydroisoquinolin-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346055
3-[3-chloro-4-(2,6-dimethylmorpholin-4-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343165
3-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346961
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)adamantane-1-carboxamide
CID 40886831
3-(4-propylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343810
3-[[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343253
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345312) is 3-[(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CCCN1C(=O)C(C)(C)COc2cc(NC=C(C#N)c3nn[nH]n3)ccc21.
What is the InChIKey of 3-[(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is WJMVGVQUASXVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-4-7-25-14-6-5-13(8-15(14)27-11-18(2,3)17(25)26)20-10-12(9-19)16-21-23-24-22-16/h5-6,8,10,20H,4,7,11H2,1-3H3,(H,21,22,23,24).
What are the key properties of 3-[(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 367.41 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).