ethyl 6-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C30H30ClN3O5 — CID 11642447

About ethyl 6-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

ethyl 6-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 11642447) has the molecular formula C30H30ClN3O5 and a molecular weight of 548.04 g/mol. Its IUPAC name is ethyl 6-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
• PubChem CID: 11642447
• Molecular Formula: C30H30ClN3O5
• Molecular Weight: 548.04 g/mol
• Exact Mass: 547.19
• IUPAC Name: ethyl 6-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
• SMILES: CCOC(=O)N1CCOc2ccc(C(=O)N3c4ccccc4[C@H](N(C(C)=O)c4ccc(Cl)cc4)C[C@@H]3C)cc21
• InChI: InChI=1S/C30H30ClN3O5/c1-4-38-30(37)32-15-16-39-28-14-9-21(18-27(28)32)29(36)33-19(2)17-26(24-7-5-6-8-25(24)33)34(20(3)35)23-12-10-22(31)11-13-23/h5-14,18-19,26H,4,15-17H2,1-3H3/t19-,26+/m0/s1
• InChIKey: SBJNFUJAGVOODF-AFMDSPMNSA-N
• XLogP: 6.23
• TPSA: 79.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.04
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?

The IUPAC name of ethyl 6-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 11642447) is ethyl 6-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

What is the SMILES notation for ethyl 6-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?

The canonical SMILES for ethyl 6-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is CCOC(=O)N1CCOc2ccc(C(=O)N3c4ccccc4[C@H](N(C(C)=O)c4ccc(Cl)cc4)C[C@@H]3C)cc21.

What is the InChIKey of ethyl 6-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?

The InChIKey is SBJNFUJAGVOODF-AFMDSPMNSA-N. The full InChI is InChI=1S/C30H30ClN3O5/c1-4-38-30(37)32-15-16-39-28-14-9-21(18-27(28)32)29(36)33-19(2)17-26(24-7-5-6-8-25(24)33)34(20(3)35)23-12-10-22(31)11-13-23/h5-14,18-19,26H,4,15-17H2,1-3H3/t19-,26+/m0/s1.

What are the key properties of ethyl 6-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?

ethyl 6-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 548.04 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 11642447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).