3-oxa-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene

C22H13NO — CID 90219451

IUPAC3-oxa-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
SMILESc1ccc2c(c1)[nH]c1c2ccc2ccc3c4ccccc4oc3c21
InChIInChI=1S/C22H13NO/c1-3-7-18-14(5-1)16-11-9-13-10-12-17-15-6-2-4-8-19(15)24-22(17)20(13)21(16)23-18/h1-12,23H
InChIKeyBTJDJXFVOVPVRF-UHFFFAOYSA-N
MW307.35 g/mol
LogP6.37
Rot. Bonds

About 3-oxa-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene

3-oxa-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene (PubChem CID 90219451) has the molecular formula C22H13NO and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-oxa-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene.

Molecular Properties

Compound Name3-oxa-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
PubChem CID90219451
Molecular FormulaC22H13NO
Molecular Weight307.35 g/mol
Exact Mass307.10
IUPAC Name3-oxa-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
SMILESc1ccc2c(c1)[nH]c1c2ccc2ccc3c4ccccc4oc3c21
InChIInChI=1S/C22H13NO/c1-3-7-18-14(5-1)16-11-9-13-10-12-17-15-6-2-4-8-19(15)24-22(17)20(13)21(16)23-18/h1-12,23H
InChIKeyBTJDJXFVOVPVRF-UHFFFAOYSA-N
XLogP6.37
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.35
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-oxa-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene with MolForge

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Related Compounds

12H-[1]benzofuro[2,3-a]carbazole;ethane
CID 145125553
7,19-diphenyl-3-oxa-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14,16(24),17(22),18,20-undecaene
CID 118545773
12H-[1]benzofuro[3,2-a]carbazole;ethane
CID 167453025
1-(6-dibenzofuran-4-ylpyren-2-yl)-9H-carbazole
CID 143424118
15-oxa-3-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,16,18,20-nonaen-14-one
CID 118248383
11-oxa-19-azaheptacyclo[15.11.0.02,14.04,12.05,10.018,26.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18(26),20,22,24,27-tridecaene
CID 134343889
2-(11H-benzo[a]carbazol-1-yl)-1,3-benzoxazole
CID 141473006
CID 142290538
CID 142290538
23-azaoctacyclo[16.15.0.02,15.05,14.06,11.021,33.022,30.024,29]tritriaconta-1(18),2(15),3,5(14),6,8,10,12,16,19,21(33),22(30),24,26,28,31-hexadecaene
CID 141416725
9-dibenzofuran-4-yl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 126517821
2,4,6-tris(naphtho[1,2-b][1]benzofuran-1-yl)-1,3,5-triazine
CID 146658795
15-oxa-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,19(28),20,22,24,26-tridecaene
CID 139551267

Frequently Asked Questions

What is the IUPAC name of 3-oxa-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene?
The IUPAC name of 3-oxa-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene (CID 90219451) is 3-oxa-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene.
What is the SMILES notation for 3-oxa-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene?
The canonical SMILES for 3-oxa-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene is c1ccc2c(c1)[nH]c1c2ccc2ccc3c4ccccc4oc3c21.
What is the InChIKey of 3-oxa-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene?
The InChIKey is BTJDJXFVOVPVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO/c1-3-7-18-14(5-1)16-11-9-13-10-12-17-15-6-2-4-8-19(15)24-22(17)20(13)21(16)23-18/h1-12,23H.
What are the key properties of 3-oxa-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene?
3-oxa-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene has a molecular weight of 307.35 g/mol, XLogP of 6.37, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-23-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene is sourced from PubChem (CID 90219451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).