N-(1,14-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaen-6-yl)benzamide

C23H17N3O — CID 91196792

IUPACN-(1,14-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaen-6-yl)benzamide
SMILESO=C(Nc1cccc2c1-c1ccccc1N1C=CC=CN21)c1ccccc1
InChIInChI=1S/C23H17N3O/c27-23(17-9-2-1-3-10-17)24-19-12-8-14-21-22(19)18-11-4-5-13-20(18)25-15-6-7-16-26(21)25/h1-16H,(H,24,27)
InChIKeyNPLJVWIGXUSAJS-UHFFFAOYSA-N
MW351.41 g/mol
LogP5.19
Rot. Bonds2

About N-(1,14-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaen-6-yl)benzamide

N-(1,14-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaen-6-yl)benzamide (PubChem CID 91196792) has the molecular formula C23H17N3O and a molecular weight of 351.41 g/mol. Its IUPAC name is N-(1,14-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaen-6-yl)benzamide.

Molecular Properties

Compound NameN-(1,14-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaen-6-yl)benzamide
PubChem CID91196792
Molecular FormulaC23H17N3O
Molecular Weight351.41 g/mol
Exact Mass351.14
IUPAC NameN-(1,14-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaen-6-yl)benzamide
SMILESO=C(Nc1cccc2c1-c1ccccc1N1C=CC=CN21)c1ccccc1
InChIInChI=1S/C23H17N3O/c27-23(17-9-2-1-3-10-17)24-19-12-8-14-21-22(19)18-11-4-5-13-20(18)25-15-6-7-16-26(21)25/h1-16H,(H,24,27)
InChIKeyNPLJVWIGXUSAJS-UHFFFAOYSA-N
XLogP5.19
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.41
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,14-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaen-6-yl)benzamide?
The IUPAC name of N-(1,14-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaen-6-yl)benzamide (CID 91196792) is N-(1,14-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaen-6-yl)benzamide.
What is the SMILES notation for N-(1,14-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaen-6-yl)benzamide?
The canonical SMILES for N-(1,14-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaen-6-yl)benzamide is O=C(Nc1cccc2c1-c1ccccc1N1C=CC=CN21)c1ccccc1.
What is the InChIKey of N-(1,14-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaen-6-yl)benzamide?
The InChIKey is NPLJVWIGXUSAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O/c27-23(17-9-2-1-3-10-17)24-19-12-8-14-21-22(19)18-11-4-5-13-20(18)25-15-6-7-16-26(21)25/h1-16H,(H,24,27).
What are the key properties of N-(1,14-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaen-6-yl)benzamide?
N-(1,14-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaen-6-yl)benzamide has a molecular weight of 351.41 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,14-diazatetracyclo[12.4.0.02,7.08,13]octadeca-2,4,6,8,10,12,15,17-octaen-6-yl)benzamide is sourced from PubChem (CID 91196792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).