2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide

C33H36FN3O4 — CID 19055387

IUPAC2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C33H36FN3O4/c1-33(2)18-26-31(28(38)19-33)32(24-14-13-23(40-3)17-29(24)41-4)37(27-8-6-5-7-25(27)36-26)20-30(39)35-16-15-21-9-11-22(34)12-10-21/h5-14,17,32,36H,15-16,18-20H2,1-4H3,(H,35,39)
InChIKeyMITDQLQWVZBBNG-UHFFFAOYSA-N
MW557.67 g/mol
LogP5.82
Rot. Bonds8

About 2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide

2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide (PubChem CID 19055387) has the molecular formula C33H36FN3O4 and a molecular weight of 557.67 g/mol. Its IUPAC name is 2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
PubChem CID19055387
Molecular FormulaC33H36FN3O4
Molecular Weight557.67 g/mol
Exact Mass557.27
IUPAC Name2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C33H36FN3O4/c1-33(2)18-26-31(28(38)19-33)32(24-14-13-23(40-3)17-29(24)41-4)37(27-8-6-5-7-25(27)36-26)20-30(39)35-16-15-21-9-11-22(34)12-10-21/h5-14,17,32,36H,15-16,18-20H2,1-4H3,(H,35,39)
InChIKeyMITDQLQWVZBBNG-UHFFFAOYSA-N
XLogP5.82
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.67
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide (CID 19055387) is 2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide is COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2CC(=O)NCCc2ccc(F)cc2)c(OC)c1.
What is the InChIKey of 2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
The InChIKey is MITDQLQWVZBBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN3O4/c1-33(2)18-26-31(28(38)19-33)32(24-14-13-23(40-3)17-29(24)41-4)37(27-8-6-5-7-25(27)36-26)20-30(39)35-16-15-21-9-11-22(34)12-10-21/h5-14,17,32,36H,15-16,18-20H2,1-4H3,(H,35,39).
What are the key properties of 2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide?
2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide has a molecular weight of 557.67 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,4-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 19055387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).