13,17-dimethyl-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-one;ethane

C20H30N4O2 — CID 172597517

IUPAC13,17-dimethyl-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-one;ethane
SMILESCC.CC.Cc1cc2nc(C)nc3c2c(n1)CCC1COC(=O)CCN31
InChIInChI=1S/C16H18N4O2.2C2H6/c1-9-7-13-15-12(17-9)4-3-11-8-22-14(21)5-6-20(11)16(15)19-10(2)18-13;2*1-2/h7,11H,3-6,8H2,1-2H3;2*1-2H3
InChIKeyQGMYFYHWYNWGBN-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.76
Rot. Bonds

About 13,17-dimethyl-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-one;ethane

13,17-dimethyl-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-one;ethane (PubChem CID 172597517) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 13,17-dimethyl-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-one;ethane.

Molecular Properties

Compound Name13,17-dimethyl-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-one;ethane
PubChem CID172597517
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name13,17-dimethyl-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-one;ethane
SMILESCC.CC.Cc1cc2nc(C)nc3c2c(n1)CCC1COC(=O)CCN31
InChIInChI=1S/C16H18N4O2.2C2H6/c1-9-7-13-15-12(17-9)4-3-11-8-22-14(21)5-6-20(11)16(15)19-10(2)18-13;2*1-2/h7,11H,3-6,8H2,1-2H3;2*1-2H3
InChIKeyQGMYFYHWYNWGBN-UHFFFAOYSA-N
XLogP3.76
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13,17-dimethyl-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-one;ethane with MolForge

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Related Compounds

11,15-dimethyl-7-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,5.013,17]heptadeca-1(16),9,11,13(17),14-pentaene;ethane
CID 172597557
13,17-dimethyl-9-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
CID 172597534
12,16-dimethyl-2,11,15,17-tetrazatetracyclo[8.7.1.02,8.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane
CID 172597725
12,16-dimethyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carbonitrile;ethane
CID 170726422
17-fluoro-13-methyl-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
CID 172597458
3,7,12,13-tetramethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 170726457
ethane;(12S)-13-ethyl-3,7,12-trimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 170726652
3,11-dimethyl-6-pentyl-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,9,11-pentaene;ethane
CID 172597494
(12S)-13-ethyl-3,7,12-trimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 170726653
ethane;4-(5-ethyl-2-fluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepan-7-one
CID 172597651
3,11-dimethyl-2,4,6,10-tetrazatricyclo[7.3.1.05,13]trideca-1(13),2,4,9,11-pentaene
CID 170726880
ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane
CID 170726894

Frequently Asked Questions

What is the IUPAC name of 13,17-dimethyl-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-one;ethane?
The IUPAC name of 13,17-dimethyl-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-one;ethane (CID 172597517) is 13,17-dimethyl-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-one;ethane.
What is the SMILES notation for 13,17-dimethyl-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-one;ethane?
The canonical SMILES for 13,17-dimethyl-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-one;ethane is CC.CC.Cc1cc2nc(C)nc3c2c(n1)CCC1COC(=O)CCN31.
What is the InChIKey of 13,17-dimethyl-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-one;ethane?
The InChIKey is QGMYFYHWYNWGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2.2C2H6/c1-9-7-13-15-12(17-9)4-3-11-8-22-14(21)5-6-20(11)16(15)19-10(2)18-13;2*1-2/h7,11H,3-6,8H2,1-2H3;2*1-2H3.
What are the key properties of 13,17-dimethyl-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-one;ethane?
13,17-dimethyl-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-one;ethane has a molecular weight of 358.49 g/mol, XLogP of 3.76, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13,17-dimethyl-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-one;ethane is sourced from PubChem (CID 172597517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).