13-[(2-methylpropan-2-yl)oxy]-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene

C20H21N3O — CID 163639913

IUPAC13-[(2-methylpropan-2-yl)oxy]-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene
SMILESCC(C)(C)OC1Cc2ccccc2-c2n[nH]nc2-c2ccccc21
InChIInChI=1S/C20H21N3O/c1-20(2,3)24-17-12-13-8-4-5-9-14(13)18-19(22-23-21-18)16-11-7-6-10-15(16)17/h4-11,17H,12H2,1-3H3,(H,21,22,23)
InChIKeyIDIYDIMRGQHDFQ-UHFFFAOYSA-N
MW319.41 g/mol
LogP4.55
Rot. Bonds1

About 13-[(2-methylpropan-2-yl)oxy]-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene

13-[(2-methylpropan-2-yl)oxy]-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene (PubChem CID 163639913) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 13-[(2-methylpropan-2-yl)oxy]-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene.

Molecular Properties

Compound Name13-[(2-methylpropan-2-yl)oxy]-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene
PubChem CID163639913
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name13-[(2-methylpropan-2-yl)oxy]-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene
SMILESCC(C)(C)OC1Cc2ccccc2-c2n[nH]nc2-c2ccccc21
InChIInChI=1S/C20H21N3O/c1-20(2,3)24-17-12-13-8-4-5-9-14(13)18-19(22-23-21-18)16-11-7-6-10-15(16)17/h4-11,17H,12H2,1-3H3,(H,21,22,23)
InChIKeyIDIYDIMRGQHDFQ-UHFFFAOYSA-N
XLogP4.55
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 13-[(2-methylpropan-2-yl)oxy]-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propane;13-propan-2-yloxy-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene
CID 144871473
13-butan-2-yl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene
CID 156718937
13-methoxy-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
CID 58435576
14-ethoxy-5-propyl-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
CID 149336565
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroinden-1-one
CID 101128093
13-methyl-5-(2-methylbutan-2-yl)-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
CID 178014412
1-tert-butyl-4-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 64689582
ethane;3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene-13-carbaldehyde
CID 172578737
13-butan-2-yl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene
CID 170972309
4-(2-tert-butylphenyl)-2H-benzotriazole
CID 154366166
tert-butyl 5-phenyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
CID 54753766
tert-butyl (2R,3R)-2-hydroxy-3-naphthalen-1-yl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 102600196

Frequently Asked Questions

What is the IUPAC name of 13-[(2-methylpropan-2-yl)oxy]-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene?
The IUPAC name of 13-[(2-methylpropan-2-yl)oxy]-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene (CID 163639913) is 13-[(2-methylpropan-2-yl)oxy]-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene.
What is the SMILES notation for 13-[(2-methylpropan-2-yl)oxy]-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene?
The canonical SMILES for 13-[(2-methylpropan-2-yl)oxy]-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene is CC(C)(C)OC1Cc2ccccc2-c2n[nH]nc2-c2ccccc21.
What is the InChIKey of 13-[(2-methylpropan-2-yl)oxy]-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene?
The InChIKey is IDIYDIMRGQHDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-20(2,3)24-17-12-13-8-4-5-9-14(13)18-19(22-23-21-18)16-11-7-6-10-15(16)17/h4-11,17H,12H2,1-3H3,(H,21,22,23).
What are the key properties of 13-[(2-methylpropan-2-yl)oxy]-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene?
13-[(2-methylpropan-2-yl)oxy]-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene has a molecular weight of 319.41 g/mol, XLogP of 4.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(2-methylpropan-2-yl)oxy]-3,4,5-triazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaene is sourced from PubChem (CID 163639913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).