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

C26H22ClN5O4 — CID 90365092

About 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

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 (PubChem CID 90365092) has the molecular formula C26H22ClN5O4 and a molecular weight of 503.95 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 90365092
• Molecular Formula: C26H22ClN5O4
• Molecular Weight: 503.95 g/mol
• Exact Mass: 503.14
• IUPAC Name: 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
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](NC(=O)c1ccc(CO)c(O)c1)c1nnc(C)n1-2
• InChI: InChI=1S/C26H22ClN5O4/c1-14-30-31-25-24(29-26(35)16-3-4-17(13-33)22(34)11-16)28-23(15-5-7-18(27)8-6-15)20-12-19(36-2)9-10-21(20)32(14)25/h3-12,24,33-34H,13H2,1-2H3,(H,29,35)/t24-/m0/s1
• InChIKey: PUPNIEXFLJCMEU-DEOSSOPVSA-N
• XLogP: 3.72
• TPSA: 121.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.95
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](NC(=O)c1ccc(CO)c(O)c1)c1nnc(C)n1-2.

What is the InChIKey of 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?

The InChIKey is PUPNIEXFLJCMEU-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H22ClN5O4/c1-14-30-31-25-24(29-26(35)16-3-4-17(13-33)22(34)11-16)28-23(15-5-7-18(27)8-6-15)20-12-19(36-2)9-10-21(20)32(14)25/h3-12,24,33-34H,13H2,1-2H3,(H,29,35)/t24-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 503.95 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 90365092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).