4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene

C22H13NO2 — CID 134178969

IUPAC4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene
SMILESc1ccc2c(c1)Oc1cc3[nH]c4cc5ccccc5cc4c3cc1O2
InChIInChI=1S/C22H13NO2/c1-2-6-14-10-17-15(9-13(14)5-1)16-11-21-22(12-18(16)23-17)25-20-8-4-3-7-19(20)24-21/h1-12,23H
InChIKeyVGXJZJCHERMOMS-UHFFFAOYSA-N
MW323.35 g/mol
LogP6.37
Rot. Bonds

About 4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene

4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene (PubChem CID 134178969) has the molecular formula C22H13NO2 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene.

Molecular Properties

Compound Name4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene
PubChem CID134178969
Molecular FormulaC22H13NO2
Molecular Weight323.35 g/mol
Exact Mass323.09
IUPAC Name4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene
SMILESc1ccc2c(c1)Oc1cc3[nH]c4cc5ccccc5cc4c3cc1O2
InChIInChI=1S/C22H13NO2/c1-2-6-14-10-17-15(9-13(14)5-1)16-11-21-22(12-18(16)23-17)25-20-8-4-3-7-19(20)24-21/h1-12,23H
InChIKeyVGXJZJCHERMOMS-UHFFFAOYSA-N
XLogP6.37
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.35
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene 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

2,16-dioxa-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene
CID 126567892
15-oxa-5-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-1(23),2(14),3,6,8,10,12,16,18,20(24),21-undecaene
CID 135273941
14-oxa-16-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9,11(15),12-heptaene
CID 155282228
4,15,21,32-tetrazaoctacyclo[16.16.0.03,16.05,14.07,12.020,33.022,31.024,29]tetratriaconta-1,3(16),5,7,9,11,13,17,19,22,24,26,28,30,33-pentadecaene
CID 132514224
2-[10-(4-phenylphenyl)anthracen-9-yl]-5H-benzo[b]carbazole
CID 90433276
CID 132514226
CID 132514226
8-methyl-5H-benzo[b]carbazole
CID 154982200
11,20-diazaheptacyclo[15.11.0.02,14.04,12.05,10.019,27.021,26]octacosa-1(28),2,4(12),5,7,9,13,15,17,19(27),21,23,25-tridecaene
CID 102495063
23-azahexacyclo[18.2.1.05,22.06,15.08,13.016,21]tricosa-1,3,5(22),6,8,10,12,14,16(21),17,19-undecaene
CID 162733269
10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 90238864
3-(10-phenanthren-9-ylanthracen-9-yl)-5H-benzo[b]carbazole
CID 90433316
7,17,24,34-tetrazanonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1(20),2,4(16),5,8,10,12,14,18,21(33),22,25,27,29,31-pentadecaene
CID 58471811

Frequently Asked Questions

What is the IUPAC name of 4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene?
The IUPAC name of 4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene (CID 134178969) is 4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene.
What is the SMILES notation for 4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene?
The canonical SMILES for 4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene is c1ccc2c(c1)Oc1cc3[nH]c4cc5ccccc5cc4c3cc1O2.
What is the InChIKey of 4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene?
The InChIKey is VGXJZJCHERMOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO2/c1-2-6-14-10-17-15(9-13(14)5-1)16-11-21-22(12-18(16)23-17)25-20-8-4-3-7-19(20)24-21/h1-12,23H.
What are the key properties of 4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene?
4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene has a molecular weight of 323.35 g/mol, XLogP of 6.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dioxa-25-azahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3(12),5,7,9,13,15,17,19,21,23-undecaene is sourced from PubChem (CID 134178969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).