5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene

C20H22N2O — CID 50938872

IUPAC5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene
SMILESCc1coc2c1C1NC=NC1c1c-2ccc2c1CCCC2(C)C
InChIInChI=1S/C20H22N2O/c1-11-9-23-19-13-6-7-14-12(5-4-8-20(14,2)3)16(13)18-17(15(11)19)21-10-22-18/h6-7,9-10,17-18H,4-5,8H2,1-3H3,(H,21,22)
InChIKeyDJFHNCRSQHAAQL-UHFFFAOYSA-N
MW306.41 g/mol
LogP4.60
Rot. Bonds

About 5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene

5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene (PubChem CID 50938872) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene.

Molecular Properties

Compound Name5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene
PubChem CID50938872
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene
SMILESCc1coc2c1C1NC=NC1c1c-2ccc2c1CCCC2(C)C
InChIInChI=1S/C20H22N2O/c1-11-9-23-19-13-6-7-14-12(5-4-8-20(14,2)3)16(13)18-17(15(11)19)21-10-22-18/h6-7,9-10,17-18H,4-5,8H2,1-3H3,(H,21,22)
InChIKeyDJFHNCRSQHAAQL-UHFFFAOYSA-N
XLogP4.60
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene with MolForge

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Related Compounds

9-(4-fluorophenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene
CID 50939139
9-(4-methoxyphenyl)-5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene
CID 50938998
5,17,17-trimethyl-9-[3-(trifluoromethyl)phenyl]-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene
CID 50938875
4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione
CID 626354
(2S)-N-methyl-1-phenylpropan-2-amine;1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 91824805
5,15,15-trimethyl-3,8-dioxatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),4,11(16),17-pentaene-7,9-dione
CID 14609844
9-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 5318349
sodium 1,6-dimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-6-olate
CID 44624136
6-(methoxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 121263954
4,4,7-trimethyl-8-(3-methylbut-3-enyl)-2,3-dihydro-1H-naphthalene
CID 177395531
(1R,3aS,11aS)-1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 34175711
(6R)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 11056055

Frequently Asked Questions

What is the IUPAC name of 5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene?
The IUPAC name of 5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene (CID 50938872) is 5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene.
What is the SMILES notation for 5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene?
The canonical SMILES for 5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene is Cc1coc2c1C1NC=NC1c1c-2ccc2c1CCCC2(C)C.
What is the InChIKey of 5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene?
The InChIKey is DJFHNCRSQHAAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-11-9-23-19-13-6-7-14-12(5-4-8-20(14,2)3)16(13)18-17(15(11)19)21-10-22-18/h6-7,9-10,17-18H,4-5,8H2,1-3H3,(H,21,22).
What are the key properties of 5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene?
5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene has a molecular weight of 306.41 g/mol, XLogP of 4.60, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,9,13(18),19-hexaene is sourced from PubChem (CID 50938872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).