21-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13,15,17,19,22,24,26,28-tridecaene

C26H15N3O — CID 145027876

IUPAC21-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13,15,17,19,22,24,26,28-tridecaene
SMILESC1=CC2=Nc3c(n4c5ccccc5c5c6oc7ccccc7c6cc3c54)NC2C=C1
InChIInChI=1S/C26H15N3O/c1-5-11-20-15(8-1)22-24-17(13-16-14-7-2-6-12-21(14)30-25(16)22)23-26(29(20)24)28-19-10-4-3-9-18(19)27-23/h1-13,19,28H
InChIKeyZMMMRIVPKMDHCH-UHFFFAOYSA-N
MW385.43 g/mol
LogP6.58
Rot. Bonds

About 21-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13,15,17,19,22,24,26,28-tridecaene

21-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13,15,17,19,22,24,26,28-tridecaene (PubChem CID 145027876) has the molecular formula C26H15N3O and a molecular weight of 385.43 g/mol. Its IUPAC name is 21-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13,15,17,19,22,24,26,28-tridecaene.

Molecular Properties

Compound Name21-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13,15,17,19,22,24,26,28-tridecaene
PubChem CID145027876
Molecular FormulaC26H15N3O
Molecular Weight385.43 g/mol
Exact Mass385.12
IUPAC Name21-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13,15,17,19,22,24,26,28-tridecaene
SMILESC1=CC2=Nc3c(n4c5ccccc5c5c6oc7ccccc7c6cc3c54)NC2C=C1
InChIInChI=1S/C26H15N3O/c1-5-11-20-15(8-1)22-24-17(13-16-14-7-2-6-12-21(14)30-25(16)22)23-26(29(20)24)28-19-10-4-3-9-18(19)27-23/h1-13,19,28H
InChIKeyZMMMRIVPKMDHCH-UHFFFAOYSA-N
XLogP6.58
TPSA41.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.43
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 21-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13,15,17,19,22,24,26,28-tridecaene with MolForge

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Related Compounds

14-dibenzofuran-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20,22,24,27-tridecaene
CID 118615429
10-oxa-19-thia-1,28,35-triazadecacyclo[20.14.1.02,21.03,11.04,9.012,20.013,18.026,37.027,36.029,34]heptatriaconta-2,4,6,8,11,13,15,17,20,22(37),23,25,27(36),28,30,32-hexadecaene
CID 145027901
14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13(18),14,16,19,22,24,26,28-tridecaene
CID 118615760
27-oxa-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20(28),21(26),22,24-tridecaene-23-carbonitrile
CID 118615781
3,25-diphenyl-14,36-dioxa-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6,8,10,12,15,17,19,21,23(46),25,28,30,32,34,37,39,41,43-henicosaene
CID 146512323
17-oxa-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaen-5-ol
CID 148945291
4,23-dioxa-1,20-diazaundecacyclo[19.17.1.12,13.03,11.05,10.014,19.022,30.024,29.032,39.033,38.020,40]tetraconta-2(40),3(11),5,7,9,12,14,16,18,21(39),22(30),24,26,28,31,33,35,37-octadecaene
CID 171595148
3,29-dioxa-19-azanonacyclo[17.13.1.02,10.04,9.012,33.013,18.020,32.022,30.023,28]tritriaconta-1(33),2(10),4,6,8,11,13,15,17,20(32),21,23,25,27,30-pentadecaene;9,29-dioxa-19-azanonacyclo[17.13.1.02,10.03,8.012,33.013,18.020,32.022,30.023,28]tritriaconta-1(33),2(10),3,5,7,11,13,15,17,20(32),21,23,25,27,30-pentadecaene;10,23-dioxa-1-azanonacyclo[17.13.1.02,7.08,33.09,17.011,16.020,32.022,30.024,29]tritriaconta-2,4,6,8,11,13,15,17,19(33),20(32),21,24,26,28,30-pentadecaene;16,23-dioxa-1-azanonacyclo[17.13.1.02,7.08,33.09,17.010,15.020,32.022,30.024,29]tritriaconta-2,4,6,8(33),9(17),10,12,14,18,20(32),21,24,26,28,30-pentadecaene
CID 159284825
24-naphthalen-2-yl-27-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.020,28.021,26]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20(28),21(26),22,24-tridecaene
CID 144984771
24-dibenzothiophen-2-yl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),23,25-dodecaene
CID 118616186
16-naphthalen-1-yl-27-oxa-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,13(18),14,16,19(30),20(28),21,23,25-tridecaene
CID 118615345
15-dibenzofuran-3-yl-3-oxa-19,21-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13(18),14,16,20,22,24,26,28-tetradecaene
CID 118615689

Frequently Asked Questions

What is the IUPAC name of 21-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13,15,17,19,22,24,26,28-tridecaene?
The IUPAC name of 21-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13,15,17,19,22,24,26,28-tridecaene (CID 145027876) is 21-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13,15,17,19,22,24,26,28-tridecaene.
What is the SMILES notation for 21-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13,15,17,19,22,24,26,28-tridecaene?
The canonical SMILES for 21-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13,15,17,19,22,24,26,28-tridecaene is C1=CC2=Nc3c(n4c5ccccc5c5c6oc7ccccc7c6cc3c54)NC2C=C1.
What is the InChIKey of 21-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13,15,17,19,22,24,26,28-tridecaene?
The InChIKey is ZMMMRIVPKMDHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15N3O/c1-5-11-20-15(8-1)22-24-17(13-16-14-7-2-6-12-21(14)30-25(16)22)23-26(29(20)24)28-19-10-4-3-9-18(19)27-23/h1-13,19,28H.
What are the key properties of 21-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13,15,17,19,22,24,26,28-tridecaene?
21-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13,15,17,19,22,24,26,28-tridecaene has a molecular weight of 385.43 g/mol, XLogP of 6.58, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21-oxa-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,13,15,17,19,22,24,26,28-tridecaene is sourced from PubChem (CID 145027876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).