N-(4-chlorophenyl)-N-[(2S,4R)-1-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide

C27H26ClN3O3 — CID 11634289

About N-(4-chlorophenyl)-N-[(2S,4R)-1-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide

N-(4-chlorophenyl)-N-[(2S,4R)-1-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide (PubChem CID 11634289) has the molecular formula C27H26ClN3O3 and a molecular weight of 475.98 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-[(2S,4R)-1-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-N-[(2S,4R)-1-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
• PubChem CID: 11634289
• Molecular Formula: C27H26ClN3O3
• Molecular Weight: 475.98 g/mol
• Exact Mass: 475.17
• IUPAC Name: N-(4-chlorophenyl)-N-[(2S,4R)-1-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
• SMILES: CC(=O)N(c1ccc(Cl)cc1)[C@@H]1C[C@H](C)N(C(=O)c2ccc3c(c2)NCCO3)c2ccccc21
• InChI: InChI=1S/C27H26ClN3O3/c1-17-15-25(31(18(2)32)21-10-8-20(28)9-11-21)22-5-3-4-6-24(22)30(17)27(33)19-7-12-26-23(16-19)29-13-14-34-26/h3-12,16-17,25,29H,13-15H2,1-2H3/t17-,25+/m0/s1
• InChIKey: YQMIGCAQURSBFB-SSOJOUAXSA-N
• XLogP: 5.68
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.98
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-[(2S,4R)-1-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide?

The IUPAC name of N-(4-chlorophenyl)-N-[(2S,4R)-1-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide (CID 11634289) is N-(4-chlorophenyl)-N-[(2S,4R)-1-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide.

What is the SMILES notation for N-(4-chlorophenyl)-N-[(2S,4R)-1-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide?

The canonical SMILES for N-(4-chlorophenyl)-N-[(2S,4R)-1-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide is CC(=O)N(c1ccc(Cl)cc1)[C@@H]1C[C@H](C)N(C(=O)c2ccc3c(c2)NCCO3)c2ccccc21.

What is the InChIKey of N-(4-chlorophenyl)-N-[(2S,4R)-1-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide?

The InChIKey is YQMIGCAQURSBFB-SSOJOUAXSA-N. The full InChI is InChI=1S/C27H26ClN3O3/c1-17-15-25(31(18(2)32)21-10-8-20(28)9-11-21)22-5-3-4-6-24(22)30(17)27(33)19-7-12-26-23(16-19)29-13-14-34-26/h3-12,16-17,25,29H,13-15H2,1-2H3/t17-,25+/m0/s1.

What are the key properties of N-(4-chlorophenyl)-N-[(2S,4R)-1-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide?

N-(4-chlorophenyl)-N-[(2S,4R)-1-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide has a molecular weight of 475.98 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-N-[(2S,4R)-1-(3,4-dihydro-2H-1,4-benzoxazine-6-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide is sourced from PubChem (CID 11634289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).