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

C16H20N4O — CID 172597534

IUPAC13,17-dimethyl-9-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
SMILESCc1cc2nc(C)nc3c2c(n1)COCC1CCCCN31
InChIInChI=1S/C16H20N4O/c1-10-7-13-15-14(17-10)9-21-8-12-5-3-4-6-20(12)16(15)19-11(2)18-13/h7,12H,3-6,8-9H2,1-2H3
InChIKeyGVRBOBGVCLCHSH-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.53
Rot. Bonds

About 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

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 (PubChem CID 172597534) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13,17-dimethyl-9-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
PubChem CID172597534
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name13,17-dimethyl-9-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
SMILESCc1cc2nc(C)nc3c2c(n1)COCC1CCCCN31
InChIInChI=1S/C16H20N4O/c1-10-7-13-15-14(17-10)9-21-8-12-5-3-4-6-20(12)16(15)19-11(2)18-13/h7,12H,3-6,8-9H2,1-2H3
InChIKeyGVRBOBGVCLCHSH-UHFFFAOYSA-N
XLogP2.53
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
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
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
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
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
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
(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;(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
4-(azepan-1-yl)-5-ethyl-2,7-dimethylpyrido[4,3-d]pyrimidine
CID 172597481
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
ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane
CID 170726894
4-methyl-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 81136966

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2nc(C)nc3c2c(n1)COCC1CCCCN31.
What is the InChIKey of 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?
The InChIKey is GVRBOBGVCLCHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-10-7-13-15-14(17-10)9-21-8-12-5-3-4-6-20(12)16(15)19-11(2)18-13/h7,12H,3-6,8-9H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 284.36 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172597534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).