N-[6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4,5-pentamethylhexanamide

C28H34ClN5O2 — CID 123938030

IUPACN-[6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4,5-pentamethylhexanamide
SMILESCc1nnc2n1-c1ccc(O)cc1C(c1ccc(Cl)cc1)=NC2NC(=O)C(C)(C)CC(C)(C)C(C)C
InChIInChI=1S/C28H34ClN5O2/c1-16(2)27(4,5)15-28(6,7)26(36)31-24-25-33-32-17(3)34(25)22-13-12-20(35)14-21(22)23(30-24)18-8-10-19(29)11-9-18/h8-14,16,24,35H,15H2,1-7H3,(H,31,36)
InChIKeyXFACWDLHDUSWJM-UHFFFAOYSA-N
MW508.07 g/mol
LogP6.00
Rot. Bonds6

About N-[6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4,5-pentamethylhexanamide

N-[6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4,5-pentamethylhexanamide (PubChem CID 123938030) has the molecular formula C28H34ClN5O2 and a molecular weight of 508.07 g/mol. Its IUPAC name is N-[6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4,5-pentamethylhexanamide.

Molecular Properties

Compound NameN-[6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4,5-pentamethylhexanamide
PubChem CID123938030
Molecular FormulaC28H34ClN5O2
Molecular Weight508.07 g/mol
Exact Mass507.24
IUPAC NameN-[6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4,5-pentamethylhexanamide
SMILESCc1nnc2n1-c1ccc(O)cc1C(c1ccc(Cl)cc1)=NC2NC(=O)C(C)(C)CC(C)(C)C(C)C
InChIInChI=1S/C28H34ClN5O2/c1-16(2)27(4,5)15-28(6,7)26(36)31-24-25-33-32-17(3)34(25)22-13-12-20(35)14-21(22)23(30-24)18-8-10-19(29)11-9-18/h8-14,16,24,35H,15H2,1-7H3,(H,31,36)
InChIKeyXFACWDLHDUSWJM-UHFFFAOYSA-N
XLogP6.00
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.07
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4,5-pentamethylhexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4-tetramethylhex-5-enamide
CID 144853075
carbanide;bis(propan-2-yl N-[(4R)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate);bis(yttrium)
CID 161191111
N-[(4R)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yloxy-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-methylbutanamide
CID 90364294
benzyl N-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
CID 133145241
1-[6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-cyclohexylurea
CID 18917597
N-[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-3-hydroxy-4-(hydroxymethyl)benzamide
CID 90365092
2-[(4S)-6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide;ethane
CID 159626809
N-[2-[[(4R)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]amino]-2-oxoethyl]-4-hydroxy-3-(hydroxymethyl)benzamide
CID 90365096
2-[(4S)-6-(4-chlorophenyl)-1-methyl-8-propan-2-yl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
CID 144853417
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
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
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 156823799

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4,5-pentamethylhexanamide?
The IUPAC name of N-[6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4,5-pentamethylhexanamide (CID 123938030) is N-[6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4,5-pentamethylhexanamide.
What is the SMILES notation for N-[6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4,5-pentamethylhexanamide?
The canonical SMILES for N-[6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4,5-pentamethylhexanamide is Cc1nnc2n1-c1ccc(O)cc1C(c1ccc(Cl)cc1)=NC2NC(=O)C(C)(C)CC(C)(C)C(C)C.
What is the InChIKey of N-[6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4,5-pentamethylhexanamide?
The InChIKey is XFACWDLHDUSWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O2/c1-16(2)27(4,5)15-28(6,7)26(36)31-24-25-33-32-17(3)34(25)22-13-12-20(35)14-21(22)23(30-24)18-8-10-19(29)11-9-18/h8-14,16,24,35H,15H2,1-7H3,(H,31,36).
What are the key properties of N-[6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4,5-pentamethylhexanamide?
N-[6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4,5-pentamethylhexanamide has a molecular weight of 508.07 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-chlorophenyl)-8-hydroxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-2,2,4,4,5-pentamethylhexanamide is sourced from PubChem (CID 123938030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).