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

C27H33N3O4 — CID 17171521

IUPACN-(2-methoxyethyl)-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
SMILESCOCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1OC
InChIInChI=1S/C27H33N3O4/c1-27(2)15-20-25(22(31)16-27)26(18-9-5-8-12-23(18)34-4)30(17-24(32)28-13-14-33-3)21-11-7-6-10-19(21)29-20/h5-12,26,29H,13-17H2,1-4H3,(H,28,32)
InChIKeyXWLZJEXILLZLFC-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.07
Rot. Bonds7

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

N-(2-methoxyethyl)-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide (PubChem CID 17171521) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
PubChem CID17171521
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC NameN-(2-methoxyethyl)-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
SMILESCOCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1OC
InChIInChI=1S/C27H33N3O4/c1-27(2)15-20-25(22(31)16-27)26(18-9-5-8-12-23(18)34-4)30(17-24(32)28-13-14-33-3)21-11-7-6-10-19(21)29-20/h5-12,26,29H,13-17H2,1-4H3,(H,28,32)
InChIKeyXWLZJEXILLZLFC-UHFFFAOYSA-N
XLogP4.07
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-methoxyethyl)acetamide
CID 19055061
2-[9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(2-methoxyethyl)acetamide
CID 19055118
2-[6-(2-chlorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-methoxypropyl)acetamide
CID 19056082
N-[2-(1H-imidazol-5-yl)ethyl]-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 16645883
2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 19055292
N-cyclohexyl-2-[(6R)-6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 41090345
2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 19055285
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
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
2-[(6R)-6-(furan-2-yl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]-N-(3-methoxypropyl)acetamide
CID 26182010
N-cyclohexyl-2-[6-(2,3-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 19055332
N-[2-(4-chlorophenyl)ethyl]-2-[6-(2,5-dimethoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 19055463

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
The IUPAC name of N-(2-methoxyethyl)-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide (CID 17171521) is N-(2-methoxyethyl)-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide is COCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1OC.
What is the InChIKey of N-(2-methoxyethyl)-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
The InChIKey is XWLZJEXILLZLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-27(2)15-20-25(22(31)16-27)26(18-9-5-8-12-23(18)34-4)30(17-24(32)28-13-14-33-3)21-11-7-6-10-19(21)29-20/h5-12,26,29H,13-17H2,1-4H3,(H,28,32).
What are the key properties of N-(2-methoxyethyl)-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide?
N-(2-methoxyethyl)-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide has a molecular weight of 463.58 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[6-(2-methoxyphenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide is sourced from PubChem (CID 17171521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).