4-[(3S)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile;4-[(3R)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile

C44H44N8 — CID 158072555

IUPAC4-[(3S)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile;4-[(3R)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)nc2n3CCN3CCCC[C@@H]3C2)cc1.N#Cc1ccc(-c2ccc3c(c2)nc2n3CCN3CCCC[C@H]3C2)cc1
InChIInChI=1S/2C22H22N4/c2*23-15-16-4-6-17(7-5-16)18-8-9-21-20(13-18)24-22-14-19-3-1-2-10-25(19)11-12-26(21)22/h2*4-9,13,19H,1-3,10-12,14H2/t2*19-/m10/s1
InChIKeyFLZKZTGVWWLKAR-OYPHMNEHSA-N
MW684.89 g/mol
LogP7.97
Rot. Bonds2

About 4-[(3S)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile;4-[(3R)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile

4-[(3S)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile;4-[(3R)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile (PubChem CID 158072555) has the molecular formula C44H44N8 and a molecular weight of 684.89 g/mol. Its IUPAC name is 4-[(3S)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile;4-[(3R)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile.

Molecular Properties

Compound Name4-[(3S)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile;4-[(3R)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile
PubChem CID158072555
Molecular FormulaC44H44N8
Molecular Weight684.89 g/mol
Exact Mass684.37
IUPAC Name4-[(3S)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile;4-[(3R)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)nc2n3CCN3CCCC[C@@H]3C2)cc1.N#Cc1ccc(-c2ccc3c(c2)nc2n3CCN3CCCC[C@H]3C2)cc1
InChIInChI=1S/2C22H22N4/c2*23-15-16-4-6-17(7-5-16)18-8-9-21-20(13-18)24-22-14-19-3-1-2-10-25(19)11-12-26(21)22/h2*4-9,13,19H,1-3,10-12,14H2/t2*19-/m10/s1
InChIKeyFLZKZTGVWWLKAR-OYPHMNEHSA-N
XLogP7.97
TPSA89.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.89
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[(3S)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile;4-[(3R)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile with MolForge

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Related Compounds

15-methyl-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraene
CID 58189332
3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole-8-carbonitrile
CID 58063984
4-[3-(cyclopropylmethyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl]benzonitrile
CID 46871364
3-cyclobutyl-8-phenyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063789
3-cyclobutyl-8-(2-methylpyrimidin-5-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063862
3-cyclohexyl-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole;methane;3-(4-methylcyclohexyl)-8-(4-methylphenyl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 159656599
4-(3-tert-butyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)benzonitrile;4-(3-tert-butyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-9-yl)benzonitrile
CID 159173102
N-[4-(3-cyclobutyl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazol-8-yl)phenyl]acetamide
CID 58064005
3-cyclobutyl-8-pyridin-2-yl-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 56644753
4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzonitrile
CID 58940734
3-cyclobutyl-8-(4-cyclobutylpiperazin-1-yl)-1,2,4,5-tetrahydro-[1,4]diazepino[1,7-a]benzimidazole
CID 58063723
16-(2-pyridin-2-ylethynyl)-8,11,19-triazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),13(18),14,16-tetraen-12-one
CID 58574204

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile;4-[(3R)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile?
The IUPAC name of 4-[(3S)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile;4-[(3R)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile (CID 158072555) is 4-[(3S)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile;4-[(3R)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile.
What is the SMILES notation for 4-[(3S)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile;4-[(3R)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile?
The canonical SMILES for 4-[(3S)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile;4-[(3R)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)nc2n3CCN3CCCC[C@@H]3C2)cc1.N#Cc1ccc(-c2ccc3c(c2)nc2n3CCN3CCCC[C@H]3C2)cc1.
What is the InChIKey of 4-[(3S)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile;4-[(3R)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile?
The InChIKey is FLZKZTGVWWLKAR-OYPHMNEHSA-N. The full InChI is InChI=1S/2C22H22N4/c2*23-15-16-4-6-17(7-5-16)18-8-9-21-20(13-18)24-22-14-19-3-1-2-10-25(19)11-12-26(21)22/h2*4-9,13,19H,1-3,10-12,14H2/t2*19-/m10/s1.
What are the key properties of 4-[(3S)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile;4-[(3R)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile?
4-[(3S)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile;4-[(3R)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile has a molecular weight of 684.89 g/mol, XLogP of 7.97, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile;4-[(3R)-8,11,18-triazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),12(17),13,15-tetraen-15-yl]benzonitrile is sourced from PubChem (CID 158072555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).