2-[1-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]ethylidene]indene-1,3-dione

C34H32N2O5 — CID 3716327

About 2-[1-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]ethylidene]indene-1,3-dione

2-[1-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]ethylidene]indene-1,3-dione (PubChem CID 3716327) has the molecular formula C34H32N2O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is 2-[1-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]ethylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[1-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]ethylidene]indene-1,3-dione
• PubChem CID: 3716327
• Molecular Formula: C34H32N2O5
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.23
• IUPAC Name: 2-[1-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]ethylidene]indene-1,3-dione
• SMILES: COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=C2C(=O)c3ccccc3C2=O)c(OC)c1
• InChI: InChI=1S/C34H32N2O5/c1-19(29-32(38)21-10-6-7-11-22(21)33(29)39)36-26-13-9-8-12-24(26)35-25-17-34(2,3)18-27(37)30(25)31(36)23-15-14-20(40-4)16-28(23)41-5/h6-16,31,35H,17-18H2,1-5H3
• InChIKey: DEKUMLRAIHHSIT-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]ethylidene]indene-1,3-dione?

The IUPAC name of 2-[1-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]ethylidene]indene-1,3-dione (CID 3716327) is 2-[1-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]ethylidene]indene-1,3-dione.

What is the SMILES notation for 2-[1-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]ethylidene]indene-1,3-dione?

The canonical SMILES for 2-[1-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]ethylidene]indene-1,3-dione is COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=C2C(=O)c3ccccc3C2=O)c(OC)c1.

What is the InChIKey of 2-[1-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]ethylidene]indene-1,3-dione?

The InChIKey is DEKUMLRAIHHSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O5/c1-19(29-32(38)21-10-6-7-11-22(21)33(29)39)36-26-13-9-8-12-24(26)35-25-17-34(2,3)18-27(37)30(25)31(36)23-15-14-20(40-4)16-28(23)41-5/h6-16,31,35H,17-18H2,1-5H3.

What are the key properties of 2-[1-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]ethylidene]indene-1,3-dione?

2-[1-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]ethylidene]indene-1,3-dione has a molecular weight of 548.64 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]ethylidene]indene-1,3-dione is sourced from PubChem (CID 3716327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).