24-methyl-2-oxa-16,23,25-triazahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15,17,19,21,24-undecaen-13-one

C22H13N3O2 — CID 4900478

IUPAC24-methyl-2-oxa-16,23,25-triazahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15,17,19,21,24-undecaen-13-one
SMILESCc1nc2oc3cc4ccccc4cc3c(=O)c2c2nc3ccccc3n12
InChIInChI=1S/C22H13N3O2/c1-12-23-22-19(21-24-16-8-4-5-9-17(16)25(12)21)20(26)15-10-13-6-2-3-7-14(13)11-18(15)27-22/h2-11H,1H3
InChIKeyKNOVEAXTYTYEAU-UHFFFAOYSA-N
MW351.37 g/mol
LogP4.60
Rot. Bonds

About 24-methyl-2-oxa-16,23,25-triazahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15,17,19,21,24-undecaen-13-one

24-methyl-2-oxa-16,23,25-triazahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15,17,19,21,24-undecaen-13-one (PubChem CID 4900478) has the molecular formula C22H13N3O2 and a molecular weight of 351.37 g/mol. Its IUPAC name is 24-methyl-2-oxa-16,23,25-triazahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15,17,19,21,24-undecaen-13-one.

Molecular Properties

Compound Name24-methyl-2-oxa-16,23,25-triazahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15,17,19,21,24-undecaen-13-one
PubChem CID4900478
Molecular FormulaC22H13N3O2
Molecular Weight351.37 g/mol
Exact Mass351.10
IUPAC Name24-methyl-2-oxa-16,23,25-triazahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15,17,19,21,24-undecaen-13-one
SMILESCc1nc2oc3cc4ccccc4cc3c(=O)c2c2nc3ccccc3n12
InChIInChI=1S/C22H13N3O2/c1-12-23-22-19(21-24-16-8-4-5-9-17(16)25(12)21)20(26)15-10-13-6-2-3-7-14(13)11-18(15)27-22/h2-11H,1H3
InChIKeyKNOVEAXTYTYEAU-UHFFFAOYSA-N
XLogP4.60
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 24-methyl-2-oxa-16,23,25-triazahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15,17,19,21,24-undecaen-13-one with MolForge

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Related Compounds

11-(2-methylphenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
CID 4899991
18-chloro-11-(4-chlorophenyl)-14-oxa-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-21-one
CID 16957123
30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene
CID 139435876
11-(3,4,5-trimethoxyphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
CID 4908771
14-methyl-11-phenyl-3,10,12,14-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
CID 4910195
19-methyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
CID 21125027
11-(4-methylphenyl)-14-thia-3,10,12-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-21-one
CID 4971786
1,3-dimethoxy-5-methylquinolino[2,3-b]quinolin-12-one
CID 68586093
22-oxa-10,17,27,34-tetrazadodecacyclo[23.14.1.14,8.02,23.03,21.05,39.010,18.011,16.026,34.028,33.036,40.019,41]hentetraconta-1(39),2(23),3(21),4,6,8(41),11,13,15,17,19,24,26,28,30,32,36(40),37-octadecaene-9,35-dione
CID 89336942
[5-(3,5-dimethoxyphenyl)-8-methyl-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2(6),3,7,10,12,14-heptaen-3-yl] acetate
CID 4891347
14-methyl-18-oxa-14,16-diazatetracyclo[9.7.0.03,8.012,17]octadeca-1,3,5,7,9,11,16-heptaene-13,15-dione
CID 102071789
2-amino-7,8-dimethyl-3-(1-methylbenzimidazol-2-yl)chromeno[2,3-b]pyridin-5-one
CID 75366120

Frequently Asked Questions

What is the IUPAC name of 24-methyl-2-oxa-16,23,25-triazahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15,17,19,21,24-undecaen-13-one?
The IUPAC name of 24-methyl-2-oxa-16,23,25-triazahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15,17,19,21,24-undecaen-13-one (CID 4900478) is 24-methyl-2-oxa-16,23,25-triazahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15,17,19,21,24-undecaen-13-one.
What is the SMILES notation for 24-methyl-2-oxa-16,23,25-triazahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15,17,19,21,24-undecaen-13-one?
The canonical SMILES for 24-methyl-2-oxa-16,23,25-triazahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15,17,19,21,24-undecaen-13-one is Cc1nc2oc3cc4ccccc4cc3c(=O)c2c2nc3ccccc3n12.
What is the InChIKey of 24-methyl-2-oxa-16,23,25-triazahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15,17,19,21,24-undecaen-13-one?
The InChIKey is KNOVEAXTYTYEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3O2/c1-12-23-22-19(21-24-16-8-4-5-9-17(16)25(12)21)20(26)15-10-13-6-2-3-7-14(13)11-18(15)27-22/h2-11H,1H3.
What are the key properties of 24-methyl-2-oxa-16,23,25-triazahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15,17,19,21,24-undecaen-13-one?
24-methyl-2-oxa-16,23,25-triazahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15,17,19,21,24-undecaen-13-one has a molecular weight of 351.37 g/mol, XLogP of 4.60, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 24-methyl-2-oxa-16,23,25-triazahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15,17,19,21,24-undecaen-13-one is sourced from PubChem (CID 4900478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).