1-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methyl-3-(2,2,3-trimethylbutyl)aziridin-2-one

C28H32ClN5O2 — CID 123509521

IUPAC1-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methyl-3-(2,2,3-trimethylbutyl)aziridin-2-one
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(N1C(=O)C1(C)CC(C)(C)C(C)C)c1nnc(C)n1-2
InChIInChI=1S/C28H32ClN5O2/c1-16(2)27(4,5)15-28(6)26(35)34(28)24-25-32-31-17(3)33(25)22-13-12-20(36-7)14-21(22)23(30-24)18-8-10-19(29)11-9-18/h8-14,16,24H,15H2,1-7H3
InChIKeyKXDVZURAWCJNSN-UHFFFAOYSA-N
MW506.05 g/mol
LogP5.76
Rot. Bonds6

About 1-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methyl-3-(2,2,3-trimethylbutyl)aziridin-2-one

1-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methyl-3-(2,2,3-trimethylbutyl)aziridin-2-one (PubChem CID 123509521) has the molecular formula C28H32ClN5O2 and a molecular weight of 506.05 g/mol. Its IUPAC name is 1-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methyl-3-(2,2,3-trimethylbutyl)aziridin-2-one.

Molecular Properties

Compound Name1-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methyl-3-(2,2,3-trimethylbutyl)aziridin-2-one
PubChem CID123509521
Molecular FormulaC28H32ClN5O2
Molecular Weight506.05 g/mol
Exact Mass505.22
IUPAC Name1-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methyl-3-(2,2,3-trimethylbutyl)aziridin-2-one
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(N1C(=O)C1(C)CC(C)(C)C(C)C)c1nnc(C)n1-2
InChIInChI=1S/C28H32ClN5O2/c1-16(2)27(4,5)15-28(6)26(35)34(28)24-25-32-31-17(3)33(25)22-13-12-20(36-7)14-21(22)23(30-24)18-8-10-19(29)11-9-18/h8-14,16,24H,15H2,1-7H3
InChIKeyKXDVZURAWCJNSN-UHFFFAOYSA-N
XLogP5.76
TPSA72.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.05
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methyl-3-(2,2,3-trimethylbutyl)aziridin-2-one?
The IUPAC name of 1-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methyl-3-(2,2,3-trimethylbutyl)aziridin-2-one (CID 123509521) is 1-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methyl-3-(2,2,3-trimethylbutyl)aziridin-2-one.
What is the SMILES notation for 1-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methyl-3-(2,2,3-trimethylbutyl)aziridin-2-one?
The canonical SMILES for 1-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methyl-3-(2,2,3-trimethylbutyl)aziridin-2-one is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(N1C(=O)C1(C)CC(C)(C)C(C)C)c1nnc(C)n1-2.
What is the InChIKey of 1-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methyl-3-(2,2,3-trimethylbutyl)aziridin-2-one?
The InChIKey is KXDVZURAWCJNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O2/c1-16(2)27(4,5)15-28(6)26(35)34(28)24-25-32-31-17(3)33(25)22-13-12-20(36-7)14-21(22)23(30-24)18-8-10-19(29)11-9-18/h8-14,16,24H,15H2,1-7H3.
What are the key properties of 1-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methyl-3-(2,2,3-trimethylbutyl)aziridin-2-one?
1-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methyl-3-(2,2,3-trimethylbutyl)aziridin-2-one has a molecular weight of 506.05 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methyl-3-(2,2,3-trimethylbutyl)aziridin-2-one is sourced from PubChem (CID 123509521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).