(4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one

C39H37N7O2 — CID 70683305

About (4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one

(4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one (PubChem CID 70683305) has the molecular formula C39H37N7O2 and a molecular weight of 635.77 g/mol. Its IUPAC name is (4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one.

Molecular Properties

• Compound Name: (4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
• PubChem CID: 70683305
• Molecular Formula: C39H37N7O2
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.30
• IUPAC Name: (4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
• SMILES: Cc1cccc(CC2CCCCN2C(=O)CN2C(=O)[C@@H](Cc3[nH]nc4ccccc34)c3nnc(-c4ccccc4)n3-c3ccccc32)c1
• InChI: InChI=1S/C39H37N7O2/c1-26-12-11-13-27(22-26)23-29-16-9-10-21-44(29)36(47)25-45-34-19-7-8-20-35(34)46-37(28-14-3-2-4-15-28)42-43-38(46)31(39(45)48)24-33-30-17-5-6-18-32(30)40-41-33/h2-8,11-15,17-20,22,29,31H,9-10,16,21,23-25H2,1H3,(H,40,41)/t29?,31-/m0/s1
• InChIKey: DXQILTBKODCQIQ-RDFOUATCSA-N
• XLogP: 6.42
• TPSA: 100.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one?

The IUPAC name of (4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one (CID 70683305) is (4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one.

What is the SMILES notation for (4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one?

The canonical SMILES for (4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one is Cc1cccc(CC2CCCCN2C(=O)CN2C(=O)[C@@H](Cc3[nH]nc4ccccc34)c3nnc(-c4ccccc4)n3-c3ccccc32)c1.

What is the InChIKey of (4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one?

The InChIKey is DXQILTBKODCQIQ-RDFOUATCSA-N. The full InChI is InChI=1S/C39H37N7O2/c1-26-12-11-13-27(22-26)23-29-16-9-10-21-44(29)36(47)25-45-34-19-7-8-20-35(34)46-37(28-14-3-2-4-15-28)42-43-38(46)31(39(45)48)24-33-30-17-5-6-18-32(30)40-41-33/h2-8,11-15,17-20,22,29,31H,9-10,16,21,23-25H2,1H3,(H,40,41)/t29?,31-/m0/s1.

What are the key properties of (4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one?

(4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one has a molecular weight of 635.77 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one is sourced from PubChem (CID 70683305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).