20-benzyl-16,21-dimethyl-16,18,20-triazatricyclo[11.7.1.014,19]henicosa-1(21),13,18-triene-15,17-dione

C27H35N3O2 — CID 101128565

IUPAC20-benzyl-16,21-dimethyl-16,18,20-triazatricyclo[11.7.1.014,19]henicosa-1(21),13,18-triene-15,17-dione
SMILESCc1c2c3c(=O)n(C)c(=O)nc-3n(Cc3ccccc3)c1CCCCCCCCCCC2
InChIInChI=1S/C27H35N3O2/c1-20-22-17-13-8-6-4-3-5-7-9-14-18-23(20)30(19-21-15-11-10-12-16-21)25-24(22)26(31)29(2)27(32)28-25/h10-12,15-16H,3-9,13-14,17-19H2,1-2H3
InChIKeyYXLRUCCPFHSISZ-UHFFFAOYSA-N
MW433.60 g/mol
LogP5.01
Rot. Bonds2

About 20-benzyl-16,21-dimethyl-16,18,20-triazatricyclo[11.7.1.014,19]henicosa-1(21),13,18-triene-15,17-dione

20-benzyl-16,21-dimethyl-16,18,20-triazatricyclo[11.7.1.014,19]henicosa-1(21),13,18-triene-15,17-dione (PubChem CID 101128565) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 20-benzyl-16,21-dimethyl-16,18,20-triazatricyclo[11.7.1.014,19]henicosa-1(21),13,18-triene-15,17-dione.

Molecular Properties

Compound Name20-benzyl-16,21-dimethyl-16,18,20-triazatricyclo[11.7.1.014,19]henicosa-1(21),13,18-triene-15,17-dione
PubChem CID101128565
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name20-benzyl-16,21-dimethyl-16,18,20-triazatricyclo[11.7.1.014,19]henicosa-1(21),13,18-triene-15,17-dione
SMILESCc1c2c3c(=O)n(C)c(=O)nc-3n(Cc3ccccc3)c1CCCCCCCCCCC2
InChIInChI=1S/C27H35N3O2/c1-20-22-17-13-8-6-4-3-5-7-9-14-18-23(20)30(19-21-15-11-10-12-16-21)25-24(22)26(31)29(2)27(32)28-25/h10-12,15-16H,3-9,13-14,17-19H2,1-2H3
InChIKeyYXLRUCCPFHSISZ-UHFFFAOYSA-N
XLogP5.01
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 20-benzyl-16,21-dimethyl-16,18,20-triazatricyclo[11.7.1.014,19]henicosa-1(21),13,18-triene-15,17-dione?
The IUPAC name of 20-benzyl-16,21-dimethyl-16,18,20-triazatricyclo[11.7.1.014,19]henicosa-1(21),13,18-triene-15,17-dione (CID 101128565) is 20-benzyl-16,21-dimethyl-16,18,20-triazatricyclo[11.7.1.014,19]henicosa-1(21),13,18-triene-15,17-dione.
What is the SMILES notation for 20-benzyl-16,21-dimethyl-16,18,20-triazatricyclo[11.7.1.014,19]henicosa-1(21),13,18-triene-15,17-dione?
The canonical SMILES for 20-benzyl-16,21-dimethyl-16,18,20-triazatricyclo[11.7.1.014,19]henicosa-1(21),13,18-triene-15,17-dione is Cc1c2c3c(=O)n(C)c(=O)nc-3n(Cc3ccccc3)c1CCCCCCCCCCC2.
What is the InChIKey of 20-benzyl-16,21-dimethyl-16,18,20-triazatricyclo[11.7.1.014,19]henicosa-1(21),13,18-triene-15,17-dione?
The InChIKey is YXLRUCCPFHSISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-20-22-17-13-8-6-4-3-5-7-9-14-18-23(20)30(19-21-15-11-10-12-16-21)25-24(22)26(31)29(2)27(32)28-25/h10-12,15-16H,3-9,13-14,17-19H2,1-2H3.
What are the key properties of 20-benzyl-16,21-dimethyl-16,18,20-triazatricyclo[11.7.1.014,19]henicosa-1(21),13,18-triene-15,17-dione?
20-benzyl-16,21-dimethyl-16,18,20-triazatricyclo[11.7.1.014,19]henicosa-1(21),13,18-triene-15,17-dione has a molecular weight of 433.60 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-benzyl-16,21-dimethyl-16,18,20-triazatricyclo[11.7.1.014,19]henicosa-1(21),13,18-triene-15,17-dione is sourced from PubChem (CID 101128565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).