18-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene

C25H16BNO — CID 157088387

IUPAC18-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene
SMILESCc1ccc2c(c1)B1c3ccccc3-n3c4ccccc4c4ccc(c1c43)O2
InChIInChI=1S/C25H16BNO/c1-15-10-12-22-19(14-15)26-18-7-3-5-9-21(18)27-20-8-4-2-6-16(20)17-11-13-23(28-22)24(26)25(17)27/h2-14H,1H3
InChIKeySSPUGRWDKCXPJY-UHFFFAOYSA-N
MW357.22 g/mol
LogP4.03
Rot. Bonds

About 18-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene

18-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene (PubChem CID 157088387) has the molecular formula C25H16BNO and a molecular weight of 357.22 g/mol. Its IUPAC name is 18-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene.

Molecular Properties

Compound Name18-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene
PubChem CID157088387
Molecular FormulaC25H16BNO
Molecular Weight357.22 g/mol
Exact Mass357.13
IUPAC Name18-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene
SMILESCc1ccc2c(c1)B1c3ccccc3-n3c4ccccc4c4ccc(c1c43)O2
InChIInChI=1S/C25H16BNO/c1-15-10-12-22-19(14-15)26-18-7-3-5-9-21(18)27-20-8-4-2-6-16(20)17-11-13-23(28-22)24(26)25(17)27/h2-14H,1H3
InChIKeySSPUGRWDKCXPJY-UHFFFAOYSA-N
XLogP4.03
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 18-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene;13-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaene;17-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaene;18-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene
CID 161401308
19-(9-phenylcarbazol-3-yl)-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene
CID 163577372
9-(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)-1-(3-methylcarbazol-9-yl)carbazole
CID 174112037
13,17,19-trimethyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaene
CID 163877110
31,37-diphenyl-16,52-dioxa-27,31,37,41-tetraza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,21,23,25,28,32,34,36(61),39,42,44,46,48(60),49,51(59),53,55,57,62-heptacosaene
CID 169037998
11-methyl-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9(14),10,12,16,18,20,23(27),24-dodecaene
CID 159120964
20,34-diaza-27-boratridecacyclo[51.3.1.02,7.08,13.014,19.020,56.021,26.027,55.028,33.034,54.035,40.041,46.047,52]heptapentaconta-1(57),2,4,6,8,10,12,14,16,18,21,23,25,28,30,32,35,37,39,41,43,45,47,49,51,53,55-heptacosaene
CID 172522319
11,39-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16,18,20(43),22,27,30(42),31,33,36(41),37,39-octadecaene
CID 159822975
23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
CID 157389739
4-methyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
CID 161147795
1-carbazol-9-yl-9-[19-(2-carbazol-9-ylphenyl)-2,16,26-trioxa-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10(15),11,13,17,20,22,24,27-dodecaen-14-yl]carbazole
CID 177090769
35-tert-butyl-27-(3-tert-butylphenyl)-24-oxa-1-aza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene
CID 171436617

Frequently Asked Questions

What is the IUPAC name of 18-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene?
The IUPAC name of 18-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene (CID 157088387) is 18-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene.
What is the SMILES notation for 18-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene?
The canonical SMILES for 18-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene is Cc1ccc2c(c1)B1c3ccccc3-n3c4ccccc4c4ccc(c1c43)O2.
What is the InChIKey of 18-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene?
The InChIKey is SSPUGRWDKCXPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BNO/c1-15-10-12-22-19(14-15)26-18-7-3-5-9-21(18)27-20-8-4-2-6-16(20)17-11-13-23(28-22)24(26)25(17)27/h2-14H,1H3.
What are the key properties of 18-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene?
18-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene has a molecular weight of 357.22 g/mol, XLogP of 4.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16(21),17,19,23(27),24-dodecaene is sourced from PubChem (CID 157088387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).