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

C24H24ClN5O2 — CID 52933414

IUPAC2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(cyclopropylmethyl)acetamide
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC1CC1)c1nnc(C)n1-2
InChIInChI=1S/C24H24ClN5O2/c1-14-28-29-24-20(12-22(31)26-13-15-3-4-15)27-23(16-5-7-17(25)8-6-16)19-11-18(32-2)9-10-21(19)30(14)24/h5-11,15,20H,3-4,12-13H2,1-2H3,(H,26,31)/t20-/m0/s1
InChIKeyGHXSPBGOCCWPAD-FQEVSTJZSA-N
MW449.94 g/mol
LogP4.05
Rot. Bonds6

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

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(cyclopropylmethyl)acetamide (PubChem CID 52933414) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 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-(cyclopropylmethyl)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-(cyclopropylmethyl)acetamide
PubChem CID52933414
Molecular FormulaC24H24ClN5O2
Molecular Weight449.94 g/mol
Exact Mass449.16
IUPAC Name2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(cyclopropylmethyl)acetamide
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC1CC1)c1nnc(C)n1-2
InChIInChI=1S/C24H24ClN5O2/c1-14-28-29-24-20(12-22(31)26-13-15-3-4-15)27-23(16-5-7-17(25)8-6-16)19-11-18(32-2)9-10-21(19)30(14)24/h5-11,15,20H,3-4,12-13H2,1-2H3,(H,26,31)/t20-/m0/s1
InChIKeyGHXSPBGOCCWPAD-FQEVSTJZSA-N
XLogP4.05
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.05
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-(cyclopropylmethyl)acetamide with MolForge

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Related Compounds

(4S)-6-(4-Chlorophenyl)-N-ethyl-8-methoxy-1-methyl-4H-(1,2,4)triazolo(4,3-a)(1,4)benzodiazepine-4-acetamide
CID 46943432
Methyl (2r)-2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]propanoate
CID 86277842
(2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylpropanamide
CID 118112245
2-[(4R)-6-(4-Chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 52934127
Methyl (2r)-2-[(4s)-6-(4-Chlorophenyl)-8-Methoxy-1-Methyl-4h-[1,2,4]triazolo[4,3-A][1,4]benzodiazepin-4-Yl]butanoate
CID 86277843
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
benzyl N-(8-methoxy-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl)carbamate
CID 52933160
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
2-[(4S)-6-(4-chlorophenyl)-9-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 52934358
4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine-4-acetamide, 6-(4-chlorophenyl)-N-ethyl-8-methoxy-1-methyl-
CID 52934829
Butyl [(4S)-6-(4-chlorophenyl)-1-methyl-8-(methyloxy)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
CID 52935914
Ethyl (S)-2-(6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepin-4-yl)acetate
CID 52935916

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-(cyclopropylmethyl)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-(cyclopropylmethyl)acetamide (CID 52933414) is 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(cyclopropylmethyl)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-(cyclopropylmethyl)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-(cyclopropylmethyl)acetamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC1CC1)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-(cyclopropylmethyl)acetamide?
The InChIKey is GHXSPBGOCCWPAD-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c1-14-28-29-24-20(12-22(31)26-13-15-3-4-15)27-23(16-5-7-17(25)8-6-16)19-11-18(32-2)9-10-21(19)30(14)24/h5-11,15,20H,3-4,12-13H2,1-2H3,(H,26,31)/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-(cyclopropylmethyl)acetamide?
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(cyclopropylmethyl)acetamide has a molecular weight of 449.94 g/mol, XLogP of 4.05, 6 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-(cyclopropylmethyl)acetamide is sourced from PubChem (CID 52933414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).