2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione

C44H31N7O3 — CID 67781027

About 2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione

2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione (PubChem CID 67781027) has the molecular formula C44H31N7O3 and a molecular weight of 705.78 g/mol. Its IUPAC name is 2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
• PubChem CID: 67781027
• Molecular Formula: C44H31N7O3
• Molecular Weight: 705.78 g/mol
• Exact Mass: 705.25
• IUPAC Name: 2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
• SMILES: O=C1[C@H](N2C(=O)c3ccccc3C2=O)N=C(c2ccccc2)c2ccccc2N1Cc1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C44H31N7O3/c52-41-34-25-13-14-26-35(34)42(53)50(41)40-43(54)49(37-28-16-15-27-36(37)39(45-40)30-17-5-1-6-18-30)29-38-46-47-48-51(38)44(31-19-7-2-8-20-31,32-21-9-3-10-22-32)33-23-11-4-12-24-33/h1-28,40H,29H2/t40-/m0/s1
• InChIKey: SFSAOSGVNNCGFB-FAIXQHPJSA-N
• XLogP: 6.52
• TPSA: 113.65 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.78
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?

The IUPAC name of 2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione (CID 67781027) is 2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione is O=C1[C@H](N2C(=O)c3ccccc3C2=O)N=C(c2ccccc2)c2ccccc2N1Cc1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?

The InChIKey is SFSAOSGVNNCGFB-FAIXQHPJSA-N. The full InChI is InChI=1S/C44H31N7O3/c52-41-34-25-13-14-26-35(34)42(53)50(41)40-43(54)49(37-28-16-15-27-36(37)39(45-40)30-17-5-1-6-18-30)29-38-46-47-48-51(38)44(31-19-7-2-8-20-31,32-21-9-3-10-22-32)33-23-11-4-12-24-33/h1-28,40H,29H2/t40-/m0/s1.

What are the key properties of 2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?

2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione has a molecular weight of 705.78 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-2-oxo-5-phenyl-1-[(1-trityltetrazol-5-yl)methyl]-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 67781027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).