(4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-N-[2-(oxan-2-yloxy)ethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide

About (4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-N-[2-(oxan-2-yloxy)ethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide

(4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-N-[2-(oxan-2-yloxy)ethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide (PubChem CID 118447721) has the molecular formula C26H28ClN5O4 and a molecular weight of 509.99 g/mol. Its IUPAC name is (4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-N-[2-(oxan-2-yloxy)ethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide.

Molecular Properties

Compound Name	(4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-N-[2-(oxan-2-yloxy)ethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide
PubChem CID	118447721
Molecular Formula	C26H28ClN5O4
Molecular Weight	509.99 g/mol
Exact Mass	509.18
IUPAC Name	(4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-N-[2-(oxan-2-yloxy)ethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide
SMILES	Cc1nnc2n1-c1ccc(C(=O)NCCOC3CCCCO3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CO
InChI	InChI=1S/C26H28ClN5O4/c1-16-30-31-25-21(15-33)29-24(17-5-8-19(27)9-6-17)20-14-18(7-10-22(20)32(16)25)26(34)28-11-13-36-23-4-2-3-12-35-23/h5-10,14,21,23,33H,2-4,11-13,15H2,1H3,(H,28,34)/t21-,23?/m0/s1
InChIKey	PMKSUSXBIGXFGS-BBQAJUCSSA-N
XLogP	3.39
TPSA	110.86 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.99
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-N-[2-(oxan-2-yloxy)ethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide?

The IUPAC name of (4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-N-[2-(oxan-2-yloxy)ethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide (CID 118447721) is (4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-N-[2-(oxan-2-yloxy)ethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide.

What is the SMILES notation for (4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-N-[2-(oxan-2-yloxy)ethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide?

The canonical SMILES for (4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-N-[2-(oxan-2-yloxy)ethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide is Cc1nnc2n1-c1ccc(C(=O)NCCOC3CCCCO3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CO.

What is the InChIKey of (4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-N-[2-(oxan-2-yloxy)ethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide?

The InChIKey is PMKSUSXBIGXFGS-BBQAJUCSSA-N. The full InChI is InChI=1S/C26H28ClN5O4/c1-16-30-31-25-21(15-33)29-24(17-5-8-19(27)9-6-17)20-14-18(7-10-22(20)32(16)25)26(34)28-11-13-36-23-4-2-3-12-35-23/h5-10,14,21,23,33H,2-4,11-13,15H2,1H3,(H,28,34)/t21-,23?/m0/s1.

What are the key properties of (4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-N-[2-(oxan-2-yloxy)ethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide?

(4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-N-[2-(oxan-2-yloxy)ethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide has a molecular weight of 509.99 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-6-(4-chlorophenyl)-4-(hydroxymethyl)-1-methyl-N-[2-(oxan-2-yloxy)ethyl]-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-8-carboxamide is sourced from PubChem (CID 118447721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).