(3S)-N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide

C21H26N4O4 — CID 95509784

About (3S)-N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide

(3S)-N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 95509784) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is (3S)-N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• PubChem CID: 95509784
• Molecular Formula: C21H26N4O4
• Molecular Weight: 398.46 g/mol
• Exact Mass: 398.20
• IUPAC Name: (3S)-N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• SMILES: COCCNC(=O)c1ccc2c(c1)N(C)[C@@H](CC(=O)NCc1ccccn1)CO2
• InChI: InChI=1S/C21H26N4O4/c1-25-17(12-20(26)24-13-16-5-3-4-8-22-16)14-29-19-7-6-15(11-18(19)25)21(27)23-9-10-28-2/h3-8,11,17H,9-10,12-14H2,1-2H3,(H,23,27)(H,24,26)/t17-/m0/s1
• InChIKey: JBTWQPVCXKWDIU-KRWDZBQOSA-N
• XLogP: 1.36
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.46
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?

The IUPAC name of (3S)-N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide (CID 95509784) is (3S)-N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide.

What is the SMILES notation for (3S)-N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?

The canonical SMILES for (3S)-N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide is COCCNC(=O)c1ccc2c(c1)N(C)[C@@H](CC(=O)NCc1ccccn1)CO2.

What is the InChIKey of (3S)-N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?

The InChIKey is JBTWQPVCXKWDIU-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-25-17(12-20(26)24-13-16-5-3-4-8-22-16)14-29-19-7-6-15(11-18(19)25)21(27)23-9-10-28-2/h3-8,11,17H,9-10,12-14H2,1-2H3,(H,23,27)(H,24,26)/t17-/m0/s1.

What are the key properties of (3S)-N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide?

(3S)-N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 95509784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).