2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-fluorophenyl)acetamide

C26H21ClFN5O2 — CID 52933416

IUPAC2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-fluorophenyl)acetamide
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(F)cc1)c1nnc(C)n1-2
InChIInChI=1S/C26H21ClFN5O2/c1-15-31-32-26-22(14-24(34)29-19-9-7-18(28)8-10-19)30-25(16-3-5-17(27)6-4-16)21-13-20(35-2)11-12-23(21)33(15)26/h3-13,22H,14H2,1-2H3,(H,29,34)/t22-/m0/s1
InChIKeyMHBAKXUSLHCRMN-QFIPXVFZSA-N
MW489.94 g/mol
LogP5.30
Rot. Bonds5

About 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-fluorophenyl)acetamide

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 52933416) has the molecular formula C26H21ClFN5O2 and a molecular weight of 489.94 g/mol. Its IUPAC name is 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-fluorophenyl)acetamide
PubChem CID52933416
Molecular FormulaC26H21ClFN5O2
Molecular Weight489.94 g/mol
Exact Mass489.14
IUPAC Name2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-fluorophenyl)acetamide
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(F)cc1)c1nnc(C)n1-2
InChIInChI=1S/C26H21ClFN5O2/c1-15-31-32-26-22(14-24(34)29-19-9-7-18(28)8-10-19)30-25(16-3-5-17(27)6-4-16)21-13-20(35-2)11-12-23(21)33(15)26/h3-13,22H,14H2,1-2H3,(H,29,34)/t22-/m0/s1
InChIKeyMHBAKXUSLHCRMN-QFIPXVFZSA-N
XLogP5.30
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.94
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-fluorophenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-fluorophenyl)acetamide (CID 52933416) is 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-fluorophenyl)acetamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(F)cc1)c1nnc(C)n1-2.
What is the InChIKey of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is MHBAKXUSLHCRMN-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H21ClFN5O2/c1-15-31-32-26-22(14-24(34)29-19-9-7-18(28)8-10-19)30-25(16-3-5-17(27)6-4-16)21-13-20(35-2)11-12-23(21)33(15)26/h3-13,22H,14H2,1-2H3,(H,29,34)/t22-/m0/s1.
What are the key properties of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-fluorophenyl)acetamide?
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 489.94 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 52933416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).