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

C26H22ClN5O3 — CID 133145241

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

benzyl N-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate (PubChem CID 133145241) has the molecular formula C26H22ClN5O3 and a molecular weight of 487.95 g/mol. Its IUPAC name is benzyl N-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
• PubChem CID: 133145241
• Molecular Formula: C26H22ClN5O3
• Molecular Weight: 487.95 g/mol
• Exact Mass: 487.14
• IUPAC Name: benzyl N-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@H](NC(=O)OCc1ccccc1)c1nnc(C)n1-2
• InChI: InChI=1S/C26H22ClN5O3/c1-16-30-31-25-24(29-26(33)35-15-17-6-4-3-5-7-17)28-23(18-8-10-19(27)11-9-18)21-14-20(34-2)12-13-22(21)32(16)25/h3-14,24H,15H2,1-2H3,(H,29,33)/t24-/m1/s1
• InChIKey: GWCVVMLABUZZCV-XMMPIXPASA-N
• XLogP: 5.01
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.95
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate?

The IUPAC name of 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) is benzyl N-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate.

What is the SMILES notation for benzyl N-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate?

The canonical SMILES for benzyl N-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@H](NC(=O)OCc1ccccc1)c1nnc(C)n1-2.

What is the InChIKey of benzyl N-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate?

The InChIKey is GWCVVMLABUZZCV-XMMPIXPASA-N. The full InChI is InChI=1S/C26H22ClN5O3/c1-16-30-31-25-24(29-26(33)35-15-17-6-4-3-5-7-17)28-23(18-8-10-19(27)11-9-18)21-14-20(34-2)12-13-22(21)32(16)25/h3-14,24H,15H2,1-2H3,(H,29,33)/t24-/m1/s1.

What are the key properties of benzyl N-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate?

benzyl N-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate has a molecular weight of 487.95 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]carbamate is sourced from PubChem (CID 133145241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).