2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide

C27H28N4O3 — CID 98254979

About 2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide

2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide (PubChem CID 98254979) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
• PubChem CID: 98254979
• Molecular Formula: C27H28N4O3
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.22
• IUPAC Name: 2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
• SMILES: COc1cccc(C2=Nc3cccnc3N(CC(=O)N[C@@H](C)CCc3ccccc3)C(=O)C2)c1
• InChI: InChI=1S/C27H28N4O3/c1-19(13-14-20-8-4-3-5-9-20)29-25(32)18-31-26(33)17-24(21-10-6-11-22(16-21)34-2)30-23-12-7-15-28-27(23)31/h3-12,15-16,19H,13-14,17-18H2,1-2H3,(H,29,32)/t19-/m0/s1
• InChIKey: XTHQFEOUIWPQNB-IBGZPJMESA-N
• XLogP: 4.09
• TPSA: 83.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide (CID 98254979) is 2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide.

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

The canonical SMILES for 2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide is COc1cccc(C2=Nc3cccnc3N(CC(=O)N[C@@H](C)CCc3ccccc3)C(=O)C2)c1.

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

The InChIKey is XTHQFEOUIWPQNB-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28N4O3/c1-19(13-14-20-8-4-3-5-9-20)29-25(32)18-31-26(33)17-24(21-10-6-11-22(16-21)34-2)30-23-12-7-15-28-27(23)31/h3-12,15-16,19H,13-14,17-18H2,1-2H3,(H,29,32)/t19-/m0/s1.

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

2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide has a molecular weight of 456.55 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-b][1,4]diazepin-5-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 98254979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).