phenyl 2-[(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate

C30H30N2O4 — CID 41090082

About phenyl 2-[(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate

phenyl 2-[(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate (PubChem CID 41090082) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is phenyl 2-[(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate.

Molecular Properties

• Compound Name: phenyl 2-[(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
• PubChem CID: 41090082
• Molecular Formula: C30H30N2O4
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.22
• IUPAC Name: phenyl 2-[(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate
• SMILES: COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)Oc1ccccc1
• InChI: InChI=1S/C30H30N2O4/c1-30(2)17-23-28(25(33)18-30)29(21-13-7-10-16-26(21)35-3)32(24-15-9-8-14-22(24)31-23)19-27(34)36-20-11-5-4-6-12-20/h4-16,29,31H,17-19H2,1-3H3/t29-/m1/s1
• InChIKey: IYAALJYUQITFHG-GDLZYMKVSA-N
• XLogP: 5.92
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate?

The IUPAC name of phenyl 2-[(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate (CID 41090082) is phenyl 2-[(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate.

What is the SMILES notation for phenyl 2-[(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate?

The canonical SMILES for phenyl 2-[(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate is COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)Oc1ccccc1.

What is the InChIKey of phenyl 2-[(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate?

The InChIKey is IYAALJYUQITFHG-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-30(2)17-23-28(25(33)18-30)29(21-13-7-10-16-26(21)35-3)32(24-15-9-8-14-22(24)31-23)19-27(34)36-20-11-5-4-6-12-20/h4-16,29,31H,17-19H2,1-3H3/t29-/m1/s1.

What are the key properties of phenyl 2-[(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate?

phenyl 2-[(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate has a molecular weight of 482.58 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 2-[(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetate is sourced from PubChem (CID 41090082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).