29-methyl-9-oxa-1,29-diazaoctacyclo[13.12.1.120,23.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11,13,15(28),16(21),17,19,22,24,26-tridecaene

C27H16N2O — CID 163436695

IUPAC29-methyl-9-oxa-1,29-diazaoctacyclo[13.12.1.120,23.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11,13,15(28),16(21),17,19,22,24,26-tridecaene
SMILESCn1c2cccc3c4cccc5c6oc7ccccc7c6n(c6cccc1c6c32)c45
InChIInChI=1S/C27H16N2O/c1-28-19-11-5-8-15-16-9-4-10-18-25(16)29(21-13-6-12-20(28)24(21)23(15)19)26-17-7-2-3-14-22(17)30-27(18)26/h2-14H,1H3
InChIKeyAVCMHLFRQYUSLI-UHFFFAOYSA-N
MW384.44 g/mol
LogP7.23
Rot. Bonds

About 29-methyl-9-oxa-1,29-diazaoctacyclo[13.12.1.120,23.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11,13,15(28),16(21),17,19,22,24,26-tridecaene

29-methyl-9-oxa-1,29-diazaoctacyclo[13.12.1.120,23.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11,13,15(28),16(21),17,19,22,24,26-tridecaene (PubChem CID 163436695) has the molecular formula C27H16N2O and a molecular weight of 384.44 g/mol. Its IUPAC name is 29-methyl-9-oxa-1,29-diazaoctacyclo[13.12.1.120,23.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11,13,15(28),16(21),17,19,22,24,26-tridecaene.

Molecular Properties

Compound Name29-methyl-9-oxa-1,29-diazaoctacyclo[13.12.1.120,23.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11,13,15(28),16(21),17,19,22,24,26-tridecaene
PubChem CID163436695
Molecular FormulaC27H16N2O
Molecular Weight384.44 g/mol
Exact Mass384.13
IUPAC Name29-methyl-9-oxa-1,29-diazaoctacyclo[13.12.1.120,23.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11,13,15(28),16(21),17,19,22,24,26-tridecaene
SMILESCn1c2cccc3c4cccc5c6oc7ccccc7c6n(c6cccc1c6c32)c45
InChIInChI=1S/C27H16N2O/c1-28-19-11-5-8-15-16-9-4-10-18-25(16)29(21-13-6-12-20(28)24(21)23(15)19)26-17-7-2-3-14-22(17)30-27(18)26/h2-14H,1H3
InChIKeyAVCMHLFRQYUSLI-UHFFFAOYSA-N
XLogP7.23
TPSA22.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.44
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 29-methyl-9-oxa-1,29-diazaoctacyclo[13.12.1.120,23.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11,13,15(28),16(21),17,19,22,24,26-tridecaene with MolForge

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Related Compounds

32-methyl-25-phenyl-9-oxa-17,25,32-triazanonacyclo[15.13.1.13,30.02,7.08,16.010,15.018,26.019,24.027,31]dotriaconta-1(30),2(7),3,5,8(16),10,12,14,18(26),19,21,23,27(31),28-tetradecaene
CID 174282559
3,3,29-trimethyl-1,29-diazaoctacyclo[13.12.1.120,23.02,10.04,9.011,28.016,21.022,27]nonacosa-2(10),4,6,8,11,13,15(28),16(21),17,19,22,24,26-tridecaene
CID 163712182
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
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
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
33-methyl-4-phenyl-1,4,33-triazanonacyclo[19.10.1.113,16.02,14.03,11.05,10.015,20.025,32.026,31]tritriaconta-2,5,7,9,11,13,15(20),16,18,21,23,25(32),26,28,30-pentadecaene
CID 158454109
19-phenyl-14-oxa-1,18-diazahexacyclo[10.9.1.02,7.08,22.013,21.015,20]docosa-2,4,6,8(22),9,11,13(21),15(20),16,18-decaene
CID 165161281
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
15-methyl-8,11-dioxa-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene
CID 118370842
9,31-dioxa-5,27-diazatridecacyclo[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;10,32-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene;14,36-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.08,13.028,40.029,37.030,35.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7(15),8,10,12,16,19(46),20,22,25,28(40),29(37),30,32,34,38,41(45),42-henicosaene;15,37-dioxa-5,27-diazatridecacyclo[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(45),2,4(24),6(18),7,9,11,13,16,19,21,23(46),25,28(40),29,31,33,35,38,41,43-henicosaene;16,38-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),10,12,14,19,21,23(46),25,28(40),29,31(39),32,34,36,41,43-henicosaene
CID 157361153
29-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-1,29-diazaoctacyclo[13.12.1.114,17.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11(28),12,14,16(21),17,19,22,24,26-tridecaene
CID 174284400
5-methyl-4-propan-2-yl-[1]benzofuro[3,2-c]carbazole
CID 169028023

Frequently Asked Questions

What is the IUPAC name of 29-methyl-9-oxa-1,29-diazaoctacyclo[13.12.1.120,23.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11,13,15(28),16(21),17,19,22,24,26-tridecaene?
The IUPAC name of 29-methyl-9-oxa-1,29-diazaoctacyclo[13.12.1.120,23.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11,13,15(28),16(21),17,19,22,24,26-tridecaene (CID 163436695) is 29-methyl-9-oxa-1,29-diazaoctacyclo[13.12.1.120,23.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11,13,15(28),16(21),17,19,22,24,26-tridecaene.
What is the SMILES notation for 29-methyl-9-oxa-1,29-diazaoctacyclo[13.12.1.120,23.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11,13,15(28),16(21),17,19,22,24,26-tridecaene?
The canonical SMILES for 29-methyl-9-oxa-1,29-diazaoctacyclo[13.12.1.120,23.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11,13,15(28),16(21),17,19,22,24,26-tridecaene is Cn1c2cccc3c4cccc5c6oc7ccccc7c6n(c6cccc1c6c32)c45.
What is the InChIKey of 29-methyl-9-oxa-1,29-diazaoctacyclo[13.12.1.120,23.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11,13,15(28),16(21),17,19,22,24,26-tridecaene?
The InChIKey is AVCMHLFRQYUSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N2O/c1-28-19-11-5-8-15-16-9-4-10-18-25(16)29(21-13-6-12-20(28)24(21)23(15)19)26-17-7-2-3-14-22(17)30-27(18)26/h2-14H,1H3.
What are the key properties of 29-methyl-9-oxa-1,29-diazaoctacyclo[13.12.1.120,23.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11,13,15(28),16(21),17,19,22,24,26-tridecaene?
29-methyl-9-oxa-1,29-diazaoctacyclo[13.12.1.120,23.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11,13,15(28),16(21),17,19,22,24,26-tridecaene has a molecular weight of 384.44 g/mol, XLogP of 7.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 29-methyl-9-oxa-1,29-diazaoctacyclo[13.12.1.120,23.02,10.03,8.011,28.016,21.022,27]nonacosa-2(10),3,5,7,11,13,15(28),16(21),17,19,22,24,26-tridecaene is sourced from PubChem (CID 163436695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).