phenyl-[(7S,8R)-8-[(E)-2-phenylethenyl]-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]methanone

C28H21N3O — CID 155936676

IUPACphenyl-[(7S,8R)-8-[(E)-2-phenylethenyl]-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]methanone
SMILESO=C(c1ccccc1)[C@@H]1[C@@H](/C=C/c2ccccc2)n2c(nc3ccccc32)-c2cccn21
InChIInChI=1S/C28H21N3O/c32-27(21-12-5-2-6-13-21)26-24(18-17-20-10-3-1-4-11-20)31-23-15-8-7-14-22(23)29-28(31)25-16-9-19-30(25)26/h1-19,24,26H/b18-17+/t24-,26+/m1/s1
InChIKeyJUGKHNVTJMCHHG-FWQJLOQBSA-N
MW415.50 g/mol
LogP6.20
Rot. Bonds4

About phenyl-[(7S,8R)-8-[(E)-2-phenylethenyl]-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]methanone

phenyl-[(7S,8R)-8-[(E)-2-phenylethenyl]-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]methanone (PubChem CID 155936676) has the molecular formula C28H21N3O and a molecular weight of 415.50 g/mol. Its IUPAC name is phenyl-[(7S,8R)-8-[(E)-2-phenylethenyl]-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]methanone.

Molecular Properties

Compound Namephenyl-[(7S,8R)-8-[(E)-2-phenylethenyl]-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]methanone
PubChem CID155936676
Molecular FormulaC28H21N3O
Molecular Weight415.50 g/mol
Exact Mass415.17
IUPAC Namephenyl-[(7S,8R)-8-[(E)-2-phenylethenyl]-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]methanone
SMILESO=C(c1ccccc1)[C@@H]1[C@@H](/C=C/c2ccccc2)n2c(nc3ccccc32)-c2cccn21
InChIInChI=1S/C28H21N3O/c32-27(21-12-5-2-6-13-21)26-24(18-17-20-10-3-1-4-11-20)31-23-15-8-7-14-22(23)29-28(31)25-16-9-19-30(25)26/h1-19,24,26H/b18-17+/t24-,26+/m1/s1
InChIKeyJUGKHNVTJMCHHG-FWQJLOQBSA-N
XLogP6.20
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.50
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze phenyl-[(7S,8R)-8-[(E)-2-phenylethenyl]-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]methanone with MolForge

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Related Compounds

phenyl-[(7R,8S)-8-phenyl-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]methanone
CID 155936570
[(7S,8R)-8-(4-bromophenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone
CID 155936627
4-[(E)-2-phenylethenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135587492
1-[4-(1-phenacylbenzimidazol-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 3936300
6-[(E)-2-(2-nitrophenyl)ethenyl]-5,6-dihydrobenzimidazolo[1,2-c]quinazoline
CID 135676290
(E)-1-[1-[2-(4-methylphenyl)-2-oxoethyl]benzimidazol-2-yl]-3-phenylprop-2-en-1-one
CID 6260079
methanol;2-[1-(3-oxo-1H-2-benzofuran-1-yl)benzimidazol-2-yl]benzoic acid
CID 138683165
(2-bromo-1H-pyrrolo[1,2-a]benzimidazol-3-yl)-phenylmethanone
CID 82038438
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077
(1R,2R,3R)-3-benzoyl-2-[(E)-2-phenylethenyl]cyclopentane-1-carbaldehyde
CID 135063555
[2-[6-(1-benzoylbenzimidazol-2-yl)-2-pyridinyl]benzimidazol-1-yl]-phenylmethanone;vanadium;trichloride
CID 173243678
2-methyl-1-(2-phenylethenylsulfonyl)benzimidazole
CID 5225576

Frequently Asked Questions

What is the IUPAC name of phenyl-[(7S,8R)-8-[(E)-2-phenylethenyl]-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]methanone?
The IUPAC name of phenyl-[(7S,8R)-8-[(E)-2-phenylethenyl]-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]methanone (CID 155936676) is phenyl-[(7S,8R)-8-[(E)-2-phenylethenyl]-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]methanone.
What is the SMILES notation for phenyl-[(7S,8R)-8-[(E)-2-phenylethenyl]-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]methanone?
The canonical SMILES for phenyl-[(7S,8R)-8-[(E)-2-phenylethenyl]-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]methanone is O=C(c1ccccc1)[C@@H]1[C@@H](/C=C/c2ccccc2)n2c(nc3ccccc32)-c2cccn21.
What is the InChIKey of phenyl-[(7S,8R)-8-[(E)-2-phenylethenyl]-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]methanone?
The InChIKey is JUGKHNVTJMCHHG-FWQJLOQBSA-N. The full InChI is InChI=1S/C28H21N3O/c32-27(21-12-5-2-6-13-21)26-24(18-17-20-10-3-1-4-11-20)31-23-15-8-7-14-22(23)29-28(31)25-16-9-19-30(25)26/h1-19,24,26H/b18-17+/t24-,26+/m1/s1.
What are the key properties of phenyl-[(7S,8R)-8-[(E)-2-phenylethenyl]-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]methanone?
phenyl-[(7S,8R)-8-[(E)-2-phenylethenyl]-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]methanone has a molecular weight of 415.50 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(7S,8R)-8-[(E)-2-phenylethenyl]-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]methanone is sourced from PubChem (CID 155936676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).