N-[(2,3-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide

C27H28N4O4 — CID 53109388

About N-[(2,3-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide

N-[(2,3-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide (PubChem CID 53109388) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2,3-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide
• PubChem CID: 53109388
• Molecular Formula: C27H28N4O4
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.21
• IUPAC Name: N-[(2,3-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide
• SMILES: COc1cccc(CNC(=O)CN2C(=O)CC(c3ccc(C)c(C)c3)=Nc3cccnc32)c1OC
• InChI: InChI=1S/C27H28N4O4/c1-17-10-11-19(13-18(17)2)22-14-25(33)31(27-21(30-22)8-6-12-28-27)16-24(32)29-15-20-7-5-9-23(34-3)26(20)35-4/h5-13H,14-16H2,1-4H3,(H,29,32)
• InChIKey: YXQFJDIBZHLBAK-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 93.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide?

The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide (CID 53109388) is N-[(2,3-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide.

What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide?

The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide is COc1cccc(CNC(=O)CN2C(=O)CC(c3ccc(C)c(C)c3)=Nc3cccnc32)c1OC.

What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide?

The InChIKey is YXQFJDIBZHLBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-17-10-11-19(13-18(17)2)22-14-25(33)31(27-21(30-22)8-6-12-28-27)16-24(32)29-15-20-7-5-9-23(34-3)26(20)35-4/h5-13H,14-16H2,1-4H3,(H,29,32).

What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide?

N-[(2,3-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide has a molecular weight of 472.55 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,3-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethylphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]acetamide is sourced from PubChem (CID 53109388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).