2,4-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene

C12H16N6O — CID 155649494

IUPAC2,4-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
SMILESCc1[nH]nc2c1N(C)c1nccc(n1)NCCCO2
InChIInChI=1S/C12H16N6O/c1-8-10-11(17-16-8)19-7-3-5-13-9-4-6-14-12(15-9)18(10)2/h4,6H,3,5,7H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyTZESVCPAKCNZNU-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.47
Rot. Bonds

About 2,4-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene

2,4-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene (PubChem CID 155649494) has the molecular formula C12H16N6O and a molecular weight of 260.30 g/mol. Its IUPAC name is 2,4-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene.

Molecular Properties

Compound Name2,4-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
PubChem CID155649494
Molecular FormulaC12H16N6O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name2,4-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
SMILESCc1[nH]nc2c1N(C)c1nccc(n1)NCCCO2
InChIInChI=1S/C12H16N6O/c1-8-10-11(17-16-8)19-7-3-5-13-9-4-6-14-12(15-9)18(10)2/h4,6H,3,5,7H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyTZESVCPAKCNZNU-UHFFFAOYSA-N
XLogP1.47
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,4-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene with MolForge

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Related Compounds

14-Chloro-4-methyl-5-(oxan-4-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 137418282
(11R)-14-chloro-4,11-dimethyl-5-(oxan-4-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 137418445
1''-ethyl-3''-methyl-8''-(trifluoromethyl)-1'',4'',10'',11''-tetrahydro-13''H-spiro[cyclopropane-1,12''-[5,9](azeno)pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecine]
CID 170394630
(R)-1,3,11-trimethyl-8-(trifluoromethyl)-1,4,10,11,12,13-hexahydro-5,9-(azeno)pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecine
CID 170394631
1'',3''-dimethyl-8''-(trifluoromethyl)-1'',4'',10'',11''-tetrahydro-13''H-spiro[cyclopropane-1,12''-[5,9](azeno)pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecine]
CID 170394888
(R)-2-(3,11-dimethyl-8-(trifluoromethyl)-10,11,12,13-tetrahydro-5,9-(azeno)pyrazolo[3,4-b][1]oxa[4,6,10]triazacyclotridecin-1(4H)-yl)-2-methylpropan-1-ol
CID 170396601
2-N-(1,5-dimethylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)pyrimidine-2,5-diamine
CID 69281487
4-Methyl-5-(oxolan-3-yl)-14-(trifluoromethyl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 137418528
5-Cyclohexyl-10-fluoro-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 137418535
(11R)-14-fluoro-4,11-dimethyl-5-(oxan-4-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
CID 137418568
N-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-5-yl]acetamide
CID 141107623
4-[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypyrimidin-5-amine
CID 141107727

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
The IUPAC name of 2,4-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene (CID 155649494) is 2,4-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene.
What is the SMILES notation for 2,4-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
The canonical SMILES for 2,4-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene is Cc1[nH]nc2c1N(C)c1nccc(n1)NCCCO2.
What is the InChIKey of 2,4-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
The InChIKey is TZESVCPAKCNZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O/c1-8-10-11(17-16-8)19-7-3-5-13-9-4-6-14-12(15-9)18(10)2/h4,6H,3,5,7H2,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 2,4-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
2,4-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene has a molecular weight of 260.30 g/mol, XLogP of 1.47, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene is sourced from PubChem (CID 155649494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).