4-[10-(6-amino-3-pyridinyl)-1,4-dimethyl-3,4,6,7-tetrahydrooxepino[2,3-d][1]benzazepin-8-yl]benzonitrile

C28H26N4O — CID 123165217

IUPAC4-[10-(6-amino-3-pyridinyl)-1,4-dimethyl-3,4,6,7-tetrahydrooxepino[2,3-d][1]benzazepin-8-yl]benzonitrile
SMILESCC1=CCC(C)OC2=C1c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(C#N)cc1)CC2
InChIInChI=1S/C28H26N4O/c1-18-3-4-19(2)33-26-13-14-32(23-9-5-20(16-29)6-10-23)25-15-21(7-11-24(25)28(18)26)22-8-12-27(30)31-17-22/h3,5-12,15,17,19H,4,13-14H2,1-2H3,(H2,30,31)
InChIKeyWVYDCGAEZCUQLW-UHFFFAOYSA-N
MW434.54 g/mol
LogP6.21
Rot. Bonds2

About 4-[10-(6-amino-3-pyridinyl)-1,4-dimethyl-3,4,6,7-tetrahydrooxepino[2,3-d][1]benzazepin-8-yl]benzonitrile

4-[10-(6-amino-3-pyridinyl)-1,4-dimethyl-3,4,6,7-tetrahydrooxepino[2,3-d][1]benzazepin-8-yl]benzonitrile (PubChem CID 123165217) has the molecular formula C28H26N4O and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[10-(6-amino-3-pyridinyl)-1,4-dimethyl-3,4,6,7-tetrahydrooxepino[2,3-d][1]benzazepin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[10-(6-amino-3-pyridinyl)-1,4-dimethyl-3,4,6,7-tetrahydrooxepino[2,3-d][1]benzazepin-8-yl]benzonitrile
PubChem CID123165217
Molecular FormulaC28H26N4O
Molecular Weight434.54 g/mol
Exact Mass434.21
IUPAC Name4-[10-(6-amino-3-pyridinyl)-1,4-dimethyl-3,4,6,7-tetrahydrooxepino[2,3-d][1]benzazepin-8-yl]benzonitrile
SMILESCC1=CCC(C)OC2=C1c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(C#N)cc1)CC2
InChIInChI=1S/C28H26N4O/c1-18-3-4-19(2)33-26-13-14-32(23-9-5-20(16-29)6-10-23)25-15-21(7-11-24(25)28(18)26)22-8-12-27(30)31-17-22/h3,5-12,15,17,19H,4,13-14H2,1-2H3,(H2,30,31)
InChIKeyWVYDCGAEZCUQLW-UHFFFAOYSA-N
XLogP6.21
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

4-[8-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl]benzonitrile
CID 72694284
5-[1-methyl-6-(4-methylphenyl)-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyridin-2-amine
CID 90139161
4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]benzonitrile
CID 60870023
4-[3-amino-5-(4-methylphenyl)pyrazol-1-yl]benzonitrile
CID 118152156
4-[12-(5-aminopyrazin-2-yl)-3,7-dimethyl-2,4,5,9,13-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-9-yl]benzonitrile
CID 78076868
4-(9-chloro-1-methyl-4,5-dihydro-[1,2]oxazolo[5,4-d][1]benzazepin-6-yl)benzonitrile
CID 118093173
1-[4-(6-amino-3-pyridinyl)phenyl]pyrrolidin-2-one
CID 142612606
4-[3-methyl-15-[(3R)-3-methylpyrrolidin-1-yl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(13),3,5,7,9,14,16-heptaen-9-yl]benzonitrile
CID 130191834
[5-[6-(4-isocyanophenyl)-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepin-8-yl]-2-pyridinyl] formate
CID 159035028
2-[4-[6-(4-cyanophenyl)-1,4-dimethyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]pyrazol-1-yl]acetic acid
CID 123277271
2-[4-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-3-(5-cyanopyrimidin-2-yl)phenyl]pyrimidine-5-carbonitrile
CID 171607155
4-(5-amino-3,4-dihydropyrazol-2-yl)benzonitrile
CID 23460166

Frequently Asked Questions

What is the IUPAC name of 4-[10-(6-amino-3-pyridinyl)-1,4-dimethyl-3,4,6,7-tetrahydrooxepino[2,3-d][1]benzazepin-8-yl]benzonitrile?
The IUPAC name of 4-[10-(6-amino-3-pyridinyl)-1,4-dimethyl-3,4,6,7-tetrahydrooxepino[2,3-d][1]benzazepin-8-yl]benzonitrile (CID 123165217) is 4-[10-(6-amino-3-pyridinyl)-1,4-dimethyl-3,4,6,7-tetrahydrooxepino[2,3-d][1]benzazepin-8-yl]benzonitrile.
What is the SMILES notation for 4-[10-(6-amino-3-pyridinyl)-1,4-dimethyl-3,4,6,7-tetrahydrooxepino[2,3-d][1]benzazepin-8-yl]benzonitrile?
The canonical SMILES for 4-[10-(6-amino-3-pyridinyl)-1,4-dimethyl-3,4,6,7-tetrahydrooxepino[2,3-d][1]benzazepin-8-yl]benzonitrile is CC1=CCC(C)OC2=C1c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(C#N)cc1)CC2.
What is the InChIKey of 4-[10-(6-amino-3-pyridinyl)-1,4-dimethyl-3,4,6,7-tetrahydrooxepino[2,3-d][1]benzazepin-8-yl]benzonitrile?
The InChIKey is WVYDCGAEZCUQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O/c1-18-3-4-19(2)33-26-13-14-32(23-9-5-20(16-29)6-10-23)25-15-21(7-11-24(25)28(18)26)22-8-12-27(30)31-17-22/h3,5-12,15,17,19H,4,13-14H2,1-2H3,(H2,30,31).
What are the key properties of 4-[10-(6-amino-3-pyridinyl)-1,4-dimethyl-3,4,6,7-tetrahydrooxepino[2,3-d][1]benzazepin-8-yl]benzonitrile?
4-[10-(6-amino-3-pyridinyl)-1,4-dimethyl-3,4,6,7-tetrahydrooxepino[2,3-d][1]benzazepin-8-yl]benzonitrile has a molecular weight of 434.54 g/mol, XLogP of 6.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(6-amino-3-pyridinyl)-1,4-dimethyl-3,4,6,7-tetrahydrooxepino[2,3-d][1]benzazepin-8-yl]benzonitrile is sourced from PubChem (CID 123165217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).