7-methyl-8-phenyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene

C32H19N3O — CID 176796326

IUPAC7-methyl-8-phenyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene
SMILESCn1c(-c2ccccc2)nc2ccc3oc4cc5c6cccc7c8ccccc8n(c5cc4c3c21)c76
InChIInChI=1S/C32H19N3O/c1-34-31-24(33-32(34)18-8-3-2-4-9-18)14-15-27-29(31)23-16-26-22(17-28(23)36-27)21-12-7-11-20-19-10-5-6-13-25(19)35(26)30(20)21/h2-17H,1H3
InChIKeyXHALPLFHEJTFAG-UHFFFAOYSA-N
MW461.52 g/mol
LogP8.29
Rot. Bonds1

About 7-methyl-8-phenyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene

7-methyl-8-phenyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene (PubChem CID 176796326) has the molecular formula C32H19N3O and a molecular weight of 461.52 g/mol. Its IUPAC name is 7-methyl-8-phenyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene.

Molecular Properties

Compound Name7-methyl-8-phenyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene
PubChem CID176796326
Molecular FormulaC32H19N3O
Molecular Weight461.52 g/mol
Exact Mass461.15
IUPAC Name7-methyl-8-phenyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene
SMILESCn1c(-c2ccccc2)nc2ccc3oc4cc5c6cccc7c8ccccc8n(c5cc4c3c21)c76
InChIInChI=1S/C32H19N3O/c1-34-31-24(33-32(34)18-8-3-2-4-9-18)14-15-27-29(31)23-16-26-22(17-28(23)36-27)21-12-7-11-20-19-10-5-6-13-25(19)35(26)30(20)21/h2-17H,1H3
InChIKeyXHALPLFHEJTFAG-UHFFFAOYSA-N
XLogP8.29
TPSA35.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-methyl-8-phenyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene with MolForge

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Related Compounds

8-(3H-dibenzofuran-3-id-4-yl)-7-methyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene;iridium;5-methyl-2-phenylpyridine
CID 176796365
32-oxa-20-azanonacyclo[18.10.1.19,12.02,19.04,17.05,10.011,16.021,26.027,31]dotriaconta-1(30),2(19),3,5(10),6,8,11(16),12,14,17,21,23,25,27(31),28-pentadecaene
CID 166096162
9-phenyl-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene
CID 122427077
9,31-dimethyl-5,9,27,31-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.010,15.028,40.030,38.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,10,12,14,16,19(46),20,22,25,28(40),29,32,34,36,38,41(45),42-henicosaene;15,37-dimethyl-5,15,27,37-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.09,14.028,40.030,38.031,36.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9,11,13,16,19(46),20,22,25,28(40),29,31,33,35,38,41(45),42-henicosaene
CID 165036844
33-(3-phenylbenzo[h]quinoxalin-2-yl)-22-oxa-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.023,28]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,23,25,27,29-pentadecaene;33-(3-phenylbenzo[h]quinoxalin-2-yl)-23-oxa-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.022,30.024,29]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22(30),24,26,28-pentadecaene;33-(3-phenylbenzo[h]quinoxalin-2-yl)-28-oxa-1,33-diazanonacyclo[16.13.1.16,9.02,7.08,13.014,32.019,31.021,29.022,27]tritriaconta-2,4,6,8(13),9,11,14(32),15,17,19(31),20,22,24,26,29-pentadecaene
CID 159718376
11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-1,11-diazaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaene
CID 168762836
7-[3-(3-methyl-2-phenylbenzimidazol-5-yl)phenyl]-[1]benzofuro[2,3-b]carbazole
CID 90324751
12-[3-(2-phenylbenzimidazol-1-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 90324714
23-phenyl-20-oxa-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.021,26]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,21(26),22,24,27-tetradecaene
CID 118615738
26-methyl-4-phenyl-14,26-diazaheptacyclo[12.10.1.16,9.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
CID 157440559
6-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-11-oxa-1-azaheptacyclo[13.10.1.02,14.04,12.05,10.019,26.020,25]hexacosa-2(14),3,5,7,9,12,15,17,19(26),20,22,24-dodecaene
CID 168762878
2-[3-[3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenyl]xanthen-9-one
CID 176758561

Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-phenyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene?
The IUPAC name of 7-methyl-8-phenyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene (CID 176796326) is 7-methyl-8-phenyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene.
What is the SMILES notation for 7-methyl-8-phenyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene?
The canonical SMILES for 7-methyl-8-phenyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene is Cn1c(-c2ccccc2)nc2ccc3oc4cc5c6cccc7c8ccccc8n(c5cc4c3c21)c76.
What is the InChIKey of 7-methyl-8-phenyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene?
The InChIKey is XHALPLFHEJTFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19N3O/c1-34-31-24(33-32(34)18-8-3-2-4-9-18)14-15-27-29(31)23-16-26-22(17-28(23)36-27)21-12-7-11-20-19-10-5-6-13-25(19)35(26)30(20)21/h2-17H,1H3.
What are the key properties of 7-methyl-8-phenyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene?
7-methyl-8-phenyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene has a molecular weight of 461.52 g/mol, XLogP of 8.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-phenyl-14-oxa-1,7,9-triazaoctacyclo[16.10.1.02,17.04,15.05,13.06,10.022,29.023,28]nonacosa-2(17),3,5(13),6(10),8,11,15,18,20,22(29),23,25,27-tridecaene is sourced from PubChem (CID 176796326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).