4-(2-chloro-5-fluorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide

C31H29ClFN3O4 — CID 15948869

About 4-(2-chloro-5-fluorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide

4-(2-chloro-5-fluorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide (PubChem CID 15948869) has the molecular formula C31H29ClFN3O4 and a molecular weight of 562.04 g/mol. Its IUPAC name is 4-(2-chloro-5-fluorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide.

Molecular Properties

• Compound Name: 4-(2-chloro-5-fluorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide
• PubChem CID: 15948869
• Molecular Formula: C31H29ClFN3O4
• Molecular Weight: 562.04 g/mol
• Exact Mass: 561.18
• IUPAC Name: 4-(2-chloro-5-fluorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide
• SMILES: Cc1noc(=O)c2ccc(NC(=O)C(O)(C#Cc3ccc(N(C)C)cc3)CC(C)(C)c3cc(F)ccc3Cl)cc12
• InChI: InChI=1S/C31H29ClFN3O4/c1-19-25-17-22(9-12-24(25)28(37)40-35-19)34-29(38)31(39,15-14-20-6-10-23(11-7-20)36(4)5)18-30(2,3)26-16-21(33)8-13-27(26)32/h6-13,16-17,39H,18H2,1-5H3,(H,34,38)
• InChIKey: WASNCGOLZPYVDP-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 95.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.04
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-fluorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide?

The IUPAC name of 4-(2-chloro-5-fluorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide (CID 15948869) is 4-(2-chloro-5-fluorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide.

What is the SMILES notation for 4-(2-chloro-5-fluorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide?

The canonical SMILES for 4-(2-chloro-5-fluorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide is Cc1noc(=O)c2ccc(NC(=O)C(O)(C#Cc3ccc(N(C)C)cc3)CC(C)(C)c3cc(F)ccc3Cl)cc12.

What is the InChIKey of 4-(2-chloro-5-fluorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide?

The InChIKey is WASNCGOLZPYVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN3O4/c1-19-25-17-22(9-12-24(25)28(37)40-35-19)34-29(38)31(39,15-14-20-6-10-23(11-7-20)36(4)5)18-30(2,3)26-16-21(33)8-13-27(26)32/h6-13,16-17,39H,18H2,1-5H3,(H,34,38).

What are the key properties of 4-(2-chloro-5-fluorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide?

4-(2-chloro-5-fluorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide has a molecular weight of 562.04 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-fluorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethynyl]-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide is sourced from PubChem (CID 15948869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).