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

C25H21ClN6O2 — CID 51003468

IUPAC2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-pyridin-2-ylacetamide
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccccn1)c1nnc(C)n1-2
InChIInChI=1S/C25H21ClN6O2/c1-15-30-31-25-20(14-23(33)29-22-5-3-4-12-27-22)28-24(16-6-8-17(26)9-7-16)19-13-18(34-2)10-11-21(19)32(15)25/h3-13,20H,14H2,1-2H3,(H,27,29,33)/t20-/m0/s1
InChIKeyZCHNIQFKPHLUKE-FQEVSTJZSA-N
MW472.94 g/mol
LogP4.55
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-pyridin-2-ylacetamide

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-pyridin-2-ylacetamide (PubChem CID 51003468) has the molecular formula C25H21ClN6O2 and a molecular weight of 472.94 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-pyridin-2-ylacetamide.

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-pyridin-2-ylacetamide
PubChem CID51003468
Molecular FormulaC25H21ClN6O2
Molecular Weight472.94 g/mol
Exact Mass472.14
IUPAC Name2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-pyridin-2-ylacetamide
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccccn1)c1nnc(C)n1-2
InChIInChI=1S/C25H21ClN6O2/c1-15-30-31-25-20(14-23(33)29-22-5-3-4-12-27-22)28-24(16-6-8-17(26)9-7-16)19-13-18(34-2)10-11-21(19)32(15)25/h3-13,20H,14H2,1-2H3,(H,27,29,33)/t20-/m0/s1
InChIKeyZCHNIQFKPHLUKE-FQEVSTJZSA-N
XLogP4.55
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.94
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-pyridin-2-ylacetamide?
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-pyridin-2-ylacetamide (CID 51003468) is 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-pyridin-2-ylacetamide.
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-pyridin-2-ylacetamide?
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-pyridin-2-ylacetamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccccn1)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-pyridin-2-ylacetamide?
The InChIKey is ZCHNIQFKPHLUKE-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H21ClN6O2/c1-15-30-31-25-20(14-23(33)29-22-5-3-4-12-27-22)28-24(16-6-8-17(26)9-7-16)19-13-18(34-2)10-11-21(19)32(15)25/h3-13,20H,14H2,1-2H3,(H,27,29,33)/t20-/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-pyridin-2-ylacetamide?
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-pyridin-2-ylacetamide has a molecular weight of 472.94 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-pyridin-2-ylacetamide is sourced from PubChem (CID 51003468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).