16-(4-hydroxyanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile

C21H16N4O — CID 801122

IUPAC16-(4-hydroxyanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
SMILESN#Cc1c2c(c(Nc3ccc(O)cc3)n3c1nc1ccccc13)CCC2
InChIInChI=1S/C21H16N4O/c22-12-17-15-4-3-5-16(15)20(23-13-8-10-14(26)11-9-13)25-19-7-2-1-6-18(19)24-21(17)25/h1-2,6-11,23,26H,3-5H2
InChIKeyHLBVUEBBNPWRIH-UHFFFAOYSA-N
MW340.39 g/mol
LogP4.30
Rot. Bonds2

About 16-(4-hydroxyanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile

16-(4-hydroxyanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile (PubChem CID 801122) has the molecular formula C21H16N4O and a molecular weight of 340.39 g/mol. Its IUPAC name is 16-(4-hydroxyanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile.

Molecular Properties

Compound Name16-(4-hydroxyanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
PubChem CID801122
Molecular FormulaC21H16N4O
Molecular Weight340.39 g/mol
Exact Mass340.13
IUPAC Name16-(4-hydroxyanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
SMILESN#Cc1c2c(c(Nc3ccc(O)cc3)n3c1nc1ccccc13)CCC2
InChIInChI=1S/C21H16N4O/c22-12-17-15-4-3-5-16(15)20(23-13-8-10-14(26)11-9-13)25-19-7-2-1-6-18(19)24-21(17)25/h1-2,6-11,23,26H,3-5H2
InChIKeyHLBVUEBBNPWRIH-UHFFFAOYSA-N
XLogP4.30
TPSA73.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Hydroxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
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3-Benzyl-2-piperazin-1-ylbenzimidazol-5-ol
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1-Benzyl-2-piperazin-1-ylbenzimidazol-5-ol
CID 10804748
4-Phenylamino-2,3-dihydro-1H-4a,9-diaza-cyclopenta[b]fluorene-10-carbonitrile
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2-Amino-1-(4-hydroxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carbonitrile
CID 699547
11-[(2-Hydroxy-5-methylphenyl)amino]-1,2,3,10-tetrahydrobenzimidazolo[1,2-a]cy clopenta[1,2-d]pyridine-4-carbonitrile
CID 4149534
4-[5-[(4-Fluorophenyl)methylamino]triazolo[4,5-b]pyridin-3-yl]phenol
CID 53372414
1-Amino-3-(4-methoxyphenyl)pyrido[1,2-a]benzimidazole-2-carbonitrile
CID 4374898
4-[6-[(4-Ethylphenyl)methylamino]imidazo[4,5-b]pyridin-3-yl]phenol
CID 71521091
1-(4-Methoxyanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 155516366
4-[2-(4-Fluorophenyl)benzimidazol-1-yl]phenol
CID 155544420

Frequently Asked Questions

What is the IUPAC name of 16-(4-hydroxyanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The IUPAC name of 16-(4-hydroxyanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile (CID 801122) is 16-(4-hydroxyanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile.
What is the SMILES notation for 16-(4-hydroxyanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The canonical SMILES for 16-(4-hydroxyanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile is N#Cc1c2c(c(Nc3ccc(O)cc3)n3c1nc1ccccc13)CCC2.
What is the InChIKey of 16-(4-hydroxyanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
The InChIKey is HLBVUEBBNPWRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O/c22-12-17-15-4-3-5-16(15)20(23-13-8-10-14(26)11-9-13)25-19-7-2-1-6-18(19)24-21(17)25/h1-2,6-11,23,26H,3-5H2.
What are the key properties of 16-(4-hydroxyanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile?
16-(4-hydroxyanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile has a molecular weight of 340.39 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(4-hydroxyanilino)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile is sourced from PubChem (CID 801122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).