N-[(1S)-1-[7-[[5-(2-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide

C23H28ClN5O2 — CID 30868411

About N-[(1S)-1-[7-[[5-(2-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide

N-[(1S)-1-[7-[[5-(2-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide (PubChem CID 30868411) has the molecular formula C23H28ClN5O2 and a molecular weight of 441.96 g/mol. Its IUPAC name is N-[(1S)-1-[7-[[5-(2-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[7-[[5-(2-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide
• PubChem CID: 30868411
• Molecular Formula: C23H28ClN5O2
• Molecular Weight: 441.96 g/mol
• Exact Mass: 441.19
• IUPAC Name: N-[(1S)-1-[7-[[5-(2-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)N[C@@H](C)c1nnc2n1CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2
• InChI: InChI=1S/C23H28ClN5O2/c1-15(2)23(30)25-16(3)22-27-26-21-10-11-28(12-13-29(21)22)14-17-8-9-20(31-17)18-6-4-5-7-19(18)24/h4-9,15-16H,10-14H2,1-3H3,(H,25,30)/t16-/m0/s1
• InChIKey: LFQUPXCXQWLTSP-INIZCTEOSA-N
• XLogP: 4.08
• TPSA: 76.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.96
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[7-[[5-(2-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide?

The IUPAC name of N-[(1S)-1-[7-[[5-(2-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide (CID 30868411) is N-[(1S)-1-[7-[[5-(2-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide.

What is the SMILES notation for N-[(1S)-1-[7-[[5-(2-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide?

The canonical SMILES for N-[(1S)-1-[7-[[5-(2-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide is CC(C)C(=O)N[C@@H](C)c1nnc2n1CCN(Cc1ccc(-c3ccccc3Cl)o1)CC2.

What is the InChIKey of N-[(1S)-1-[7-[[5-(2-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide?

The InChIKey is LFQUPXCXQWLTSP-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28ClN5O2/c1-15(2)23(30)25-16(3)22-27-26-21-10-11-28(12-13-29(21)22)14-17-8-9-20(31-17)18-6-4-5-7-19(18)24/h4-9,15-16H,10-14H2,1-3H3,(H,25,30)/t16-/m0/s1.

What are the key properties of N-[(1S)-1-[7-[[5-(2-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide?

N-[(1S)-1-[7-[[5-(2-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide has a molecular weight of 441.96 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[7-[[5-(2-chlorophenyl)furan-2-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide is sourced from PubChem (CID 30868411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).