19-(1a,2-dihydrooxireno[2,3-b]indol-6b-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone

C32H36N2O6 — CID 162868527

IUPAC19-(1a,2-dihydrooxireno[2,3-b]indol-6b-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone
SMILESCC1=CC(C)CC=CC2C3OC3(C)C(C)C3C(CC45OC4Nc4ccccc45)NC(=O)C23C(=O)CCC(=O)C1=O
InChIInChI=1S/C32H36N2O6/c1-16-8-7-10-20-27-30(4,39-27)18(3)25-22(15-31-19-9-5-6-11-21(19)34-29(31)40-31)33-28(38)32(20,25)24(36)13-12-23(35)26(37)17(2)14-16/h5-7,9-11,14,16,18,20,22,25,27,29,34H,8,12-13,15H2,1-4H3,(H,33,38)
InChIKeyFVRJOQMWAMTJEP-UHFFFAOYSA-N
MW544.65 g/mol
LogP3.61
Rot. Bonds2

About 19-(1a,2-dihydrooxireno[2,3-b]indol-6b-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone

19-(1a,2-dihydrooxireno[2,3-b]indol-6b-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone (PubChem CID 162868527) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is 19-(1a,2-dihydrooxireno[2,3-b]indol-6b-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone.

Molecular Properties

Compound Name19-(1a,2-dihydrooxireno[2,3-b]indol-6b-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone
PubChem CID162868527
Molecular FormulaC32H36N2O6
Molecular Weight544.65 g/mol
Exact Mass544.26
IUPAC Name19-(1a,2-dihydrooxireno[2,3-b]indol-6b-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone
SMILESCC1=CC(C)CC=CC2C3OC3(C)C(C)C3C(CC45OC4Nc4ccccc45)NC(=O)C23C(=O)CCC(=O)C1=O
InChIInChI=1S/C32H36N2O6/c1-16-8-7-10-20-27-30(4,39-27)18(3)25-22(15-31-19-9-5-6-11-21(19)34-29(31)40-31)33-28(38)32(20,25)24(36)13-12-23(35)26(37)17(2)14-16/h5-7,9-11,14,16,18,20,22,25,27,29,34H,8,12-13,15H2,1-4H3,(H,33,38)
InChIKeyFVRJOQMWAMTJEP-UHFFFAOYSA-N
XLogP3.61
TPSA117.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 19-(1a,2-dihydrooxireno[2,3-b]indol-6b-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-(1a,2-dihydrooxireno[2,3-b]indol-6b-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone?
The IUPAC name of 19-(1a,2-dihydrooxireno[2,3-b]indol-6b-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone (CID 162868527) is 19-(1a,2-dihydrooxireno[2,3-b]indol-6b-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone.
What is the SMILES notation for 19-(1a,2-dihydrooxireno[2,3-b]indol-6b-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone?
The canonical SMILES for 19-(1a,2-dihydrooxireno[2,3-b]indol-6b-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone is CC1=CC(C)CC=CC2C3OC3(C)C(C)C3C(CC45OC4Nc4ccccc45)NC(=O)C23C(=O)CCC(=O)C1=O.
What is the InChIKey of 19-(1a,2-dihydrooxireno[2,3-b]indol-6b-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone?
The InChIKey is FVRJOQMWAMTJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O6/c1-16-8-7-10-20-27-30(4,39-27)18(3)25-22(15-31-19-9-5-6-11-21(19)34-29(31)40-31)33-28(38)32(20,25)24(36)13-12-23(35)26(37)17(2)14-16/h5-7,9-11,14,16,18,20,22,25,27,29,34H,8,12-13,15H2,1-4H3,(H,33,38).
What are the key properties of 19-(1a,2-dihydrooxireno[2,3-b]indol-6b-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone?
19-(1a,2-dihydrooxireno[2,3-b]indol-6b-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone has a molecular weight of 544.65 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(1a,2-dihydrooxireno[2,3-b]indol-6b-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-7,11-diene-2,5,6,21-tetrone is sourced from PubChem (CID 162868527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).