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

C24H15N3O2 — CID 4899991

IUPAC11-(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
SMILESCc1ccccc1-c1nc2oc3ccccc3c(=O)c2c2nc3ccccc3n12
InChIInChI=1S/C24H15N3O2/c1-14-8-2-3-9-15(14)22-26-24-20(21(28)16-10-4-7-13-19(16)29-24)23-25-17-11-5-6-12-18(17)27(22)23/h2-13H,1H3
InChIKeyBKKMDQTZEMFJMW-UHFFFAOYSA-N
MW377.40 g/mol
LogP5.12
Rot. Bonds1

About 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

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 (PubChem CID 4899991) has the molecular formula C24H15N3O2 and a molecular weight of 377.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-(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
PubChem CID4899991
Molecular FormulaC24H15N3O2
Molecular Weight377.40 g/mol
Exact Mass377.12
IUPAC Name11-(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
SMILESCc1ccccc1-c1nc2oc3ccccc3c(=O)c2c2nc3ccccc3n12
InChIInChI=1S/C24H15N3O2/c1-14-8-2-3-9-15(14)22-26-24-20(21(28)16-10-4-7-13-19(16)29-24)23-25-17-11-5-6-12-18(17)27(22)23/h2-13H,1H3
InChIKeyBKKMDQTZEMFJMW-UHFFFAOYSA-N
XLogP5.12
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.40
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
iridium;6-(2-methylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide
CID 140604444
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
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
12-(2-methylphenyl)-9-oxa-13,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2(10),3,5,7,11,14(19),15,17-nonaene
CID 132505085
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
9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene
CID 129128192
7-bromo-2-(2-methylphenyl)-3-(2-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione
CID 22695834
11-[4-(3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaen-14-yl)phenyl]-[1]benzofuro[2,3-b]quinoline
CID 138662870
11-(4-fluorophenyl)-14-methyl-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 4907055
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1-c1nc2oc3ccccc3c(=O)c2c2nc3ccccc3n12.
What is the InChIKey of 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?
The InChIKey is BKKMDQTZEMFJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3O2/c1-14-8-2-3-9-15(14)22-26-24-20(21(28)16-10-4-7-13-19(16)29-24)23-25-17-11-5-6-12-18(17)27(22)23/h2-13H,1H3.
What are the key properties of 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?
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 has a molecular weight of 377.40 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4899991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).