16,16,18,18-tetramethyl-5-phenyl-17-oxa-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2(7),3,5,8,10,12,15(19)-octaen-20-one

C27H23N3O2 — CID 90254158

IUPAC16,16,18,18-tetramethyl-5-phenyl-17-oxa-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2(7),3,5,8,10,12,15(19)-octaen-20-one
SMILESCC1(C)OC(C)(C)c2c1c(=O)nc1c3ccc(-c4ccccc4)nc3c3ccccc3n21
InChIInChI=1S/C27H23N3O2/c1-26(2)21-23(27(3,4)32-26)30-20-13-9-8-12-17(20)22-18(24(30)29-25(21)31)14-15-19(28-22)16-10-6-5-7-11-16/h5-15H,1-4H3
InChIKeyJZDLCHLLTUUKLU-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.56
Rot. Bonds1

About 16,16,18,18-tetramethyl-5-phenyl-17-oxa-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2(7),3,5,8,10,12,15(19)-octaen-20-one

16,16,18,18-tetramethyl-5-phenyl-17-oxa-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2(7),3,5,8,10,12,15(19)-octaen-20-one (PubChem CID 90254158) has the molecular formula C27H23N3O2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 16,16,18,18-tetramethyl-5-phenyl-17-oxa-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2(7),3,5,8,10,12,15(19)-octaen-20-one.

Molecular Properties

Compound Name16,16,18,18-tetramethyl-5-phenyl-17-oxa-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2(7),3,5,8,10,12,15(19)-octaen-20-one
PubChem CID90254158
Molecular FormulaC27H23N3O2
Molecular Weight421.50 g/mol
Exact Mass421.18
IUPAC Name16,16,18,18-tetramethyl-5-phenyl-17-oxa-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2(7),3,5,8,10,12,15(19)-octaen-20-one
SMILESCC1(C)OC(C)(C)c2c1c(=O)nc1c3ccc(-c4ccccc4)nc3c3ccccc3n21
InChIInChI=1S/C27H23N3O2/c1-26(2)21-23(27(3,4)32-26)30-20-13-9-8-12-17(20)22-18(24(30)29-25(21)31)14-15-19(28-22)16-10-6-5-7-11-16/h5-15H,1-4H3
InChIKeyJZDLCHLLTUUKLU-UHFFFAOYSA-N
XLogP5.56
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16,16,18,18-tetramethyl-5-phenyl-17-oxa-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2(7),3,5,8,10,12,15(19)-octaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,16,18,18-tetramethyl-5-phenyl-17-oxa-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2(7),3,5,8,10,12,15(19)-octaen-20-one?
The IUPAC name of 16,16,18,18-tetramethyl-5-phenyl-17-oxa-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2(7),3,5,8,10,12,15(19)-octaen-20-one (CID 90254158) is 16,16,18,18-tetramethyl-5-phenyl-17-oxa-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2(7),3,5,8,10,12,15(19)-octaen-20-one.
What is the SMILES notation for 16,16,18,18-tetramethyl-5-phenyl-17-oxa-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2(7),3,5,8,10,12,15(19)-octaen-20-one?
The canonical SMILES for 16,16,18,18-tetramethyl-5-phenyl-17-oxa-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2(7),3,5,8,10,12,15(19)-octaen-20-one is CC1(C)OC(C)(C)c2c1c(=O)nc1c3ccc(-c4ccccc4)nc3c3ccccc3n21.
What is the InChIKey of 16,16,18,18-tetramethyl-5-phenyl-17-oxa-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2(7),3,5,8,10,12,15(19)-octaen-20-one?
The InChIKey is JZDLCHLLTUUKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2/c1-26(2)21-23(27(3,4)32-26)30-20-13-9-8-12-17(20)22-18(24(30)29-25(21)31)14-15-19(28-22)16-10-6-5-7-11-16/h5-15H,1-4H3.
What are the key properties of 16,16,18,18-tetramethyl-5-phenyl-17-oxa-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2(7),3,5,8,10,12,15(19)-octaen-20-one?
16,16,18,18-tetramethyl-5-phenyl-17-oxa-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2(7),3,5,8,10,12,15(19)-octaen-20-one has a molecular weight of 421.50 g/mol, XLogP of 5.56, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16,18,18-tetramethyl-5-phenyl-17-oxa-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(21),2(7),3,5,8,10,12,15(19)-octaen-20-one is sourced from PubChem (CID 90254158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).