1-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone

C20H20N4O — CID 155178454

IUPAC1-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone
SMILESCC(=O)N1Cc2ccccc2-c2nnn(C(C)C)c2-c2ccccc21
InChIInChI=1S/C20H20N4O/c1-13(2)24-20-17-10-6-7-11-18(17)23(14(3)25)12-15-8-4-5-9-16(15)19(20)21-22-24/h4-11,13H,12H2,1-3H3
InChIKeyQJCNBSIUVLCIOO-UHFFFAOYSA-N
MW332.41 g/mol
LogP4.06
Rot. Bonds1

About 1-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone

1-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone (PubChem CID 155178454) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 1-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone.

Molecular Properties

Compound Name1-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone
PubChem CID155178454
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name1-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone
SMILESCC(=O)N1Cc2ccccc2-c2nnn(C(C)C)c2-c2ccccc21
InChIInChI=1S/C20H20N4O/c1-13(2)24-20-17-10-6-7-11-18(17)23(14(3)25)12-15-8-4-5-9-16(15)19(20)21-22-24/h4-11,13H,12H2,1-3H3
InChIKeyQJCNBSIUVLCIOO-UHFFFAOYSA-N
XLogP4.06
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone?
The IUPAC name of 1-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone (CID 155178454) is 1-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone.
What is the SMILES notation for 1-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone?
The canonical SMILES for 1-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone is CC(=O)N1Cc2ccccc2-c2nnn(C(C)C)c2-c2ccccc21.
What is the InChIKey of 1-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone?
The InChIKey is QJCNBSIUVLCIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-13(2)24-20-17-10-6-7-11-18(17)23(14(3)25)12-15-8-4-5-9-16(15)19(20)21-22-24/h4-11,13H,12H2,1-3H3.
What are the key properties of 1-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone?
1-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone has a molecular weight of 332.41 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-propan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl)ethanone is sourced from PubChem (CID 155178454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).