4-oxo-1-(4-phenylmethoxyphenyl)-6,7,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-3-carbonitrile

C22H22N4O2 — CID 43819431

IUPAC4-oxo-1-(4-phenylmethoxyphenyl)-6,7,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-3-carbonitrile
SMILESN#CC1=NN(c2ccc(OCc3ccccc3)cc2)C2CCCCCN2C1=O
InChIInChI=1S/C22H22N4O2/c23-15-20-22(27)25-14-6-2-5-9-21(25)26(24-20)18-10-12-19(13-11-18)28-16-17-7-3-1-4-8-17/h1,3-4,7-8,10-13,21H,2,5-6,9,14,16H2
InChIKeyAGKLEMRDUDUPGJ-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.69
Rot. Bonds4

About 4-oxo-1-(4-phenylmethoxyphenyl)-6,7,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-3-carbonitrile

4-oxo-1-(4-phenylmethoxyphenyl)-6,7,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-3-carbonitrile (PubChem CID 43819431) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 4-oxo-1-(4-phenylmethoxyphenyl)-6,7,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-3-carbonitrile.

Molecular Properties

Compound Name4-oxo-1-(4-phenylmethoxyphenyl)-6,7,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-3-carbonitrile
PubChem CID43819431
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name4-oxo-1-(4-phenylmethoxyphenyl)-6,7,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-3-carbonitrile
SMILESN#CC1=NN(c2ccc(OCc3ccccc3)cc2)C2CCCCCN2C1=O
InChIInChI=1S/C22H22N4O2/c23-15-20-22(27)25-14-6-2-5-9-21(25)26(24-20)18-10-12-19(13-11-18)28-16-17-7-3-1-4-8-17/h1,3-4,7-8,10-13,21H,2,5-6,9,14,16H2
InChIKeyAGKLEMRDUDUPGJ-UHFFFAOYSA-N
XLogP3.69
TPSA68.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-2-[(4-phenylmethoxyphenoxy)methyl]piperidine;hydrochloride
CID 70065805
3-phenyl-1-(4-phenylmethoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110561432
7,7-dimethyl-1,3-diphenyl-2-(4-phenylmethoxyphenyl)-2,4,6,8-tetrahydroquinazolin-5-one
CID 162664493
4-[4-[2-(4-phenylmethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720577
N-cyclohexyl-5-oxo-1-(4-phenylmethoxyphenyl)pyrrolidine-3-carboxamide
CID 113190121
5-phenylmethoxypyridine-2-carbonitrile
CID 15574701
cyclopropyl-(4-phenylmethoxyphenyl)methanone
CID 6482534
N-[[4-[(2R)-2-methylpiperidin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 26019281
azepan-1-yl-(4-phenylmethoxyphenyl)methanone
CID 4958376
1-phenyl-3-(4-phenylmethoxyphenyl)pyrrolidine-2,4-dione
CID 57032337
(1S,2S,6R,7R)-4-(4-phenylmethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11870124
N-[(4-phenylmethoxyphenyl)methyl]cyclooctanamine
CID 4723001

Frequently Asked Questions

What is the IUPAC name of 4-oxo-1-(4-phenylmethoxyphenyl)-6,7,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-3-carbonitrile?
The IUPAC name of 4-oxo-1-(4-phenylmethoxyphenyl)-6,7,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-3-carbonitrile (CID 43819431) is 4-oxo-1-(4-phenylmethoxyphenyl)-6,7,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-3-carbonitrile.
What is the SMILES notation for 4-oxo-1-(4-phenylmethoxyphenyl)-6,7,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-3-carbonitrile?
The canonical SMILES for 4-oxo-1-(4-phenylmethoxyphenyl)-6,7,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-3-carbonitrile is N#CC1=NN(c2ccc(OCc3ccccc3)cc2)C2CCCCCN2C1=O.
What is the InChIKey of 4-oxo-1-(4-phenylmethoxyphenyl)-6,7,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-3-carbonitrile?
The InChIKey is AGKLEMRDUDUPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c23-15-20-22(27)25-14-6-2-5-9-21(25)26(24-20)18-10-12-19(13-11-18)28-16-17-7-3-1-4-8-17/h1,3-4,7-8,10-13,21H,2,5-6,9,14,16H2.
What are the key properties of 4-oxo-1-(4-phenylmethoxyphenyl)-6,7,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-3-carbonitrile?
4-oxo-1-(4-phenylmethoxyphenyl)-6,7,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-3-carbonitrile has a molecular weight of 374.44 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-1-(4-phenylmethoxyphenyl)-6,7,8,9,10,10a-hexahydro-[1,2,4]triazino[4,3-a]azepine-3-carbonitrile is sourced from PubChem (CID 43819431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).