3-[[4-[[4-[4-[4-(2,3-dimethylphenoxy)butanoyl]-2,3-dihydro-1,4-benzoxazin-8-yl]pyrazol-1-yl]methyl]-3,5-difluorobenzoyl]amino]propanoic acid

C34H34F2N4O6 — CID 90007593

About 3-[[4-[[4-[4-[4-(2,3-dimethylphenoxy)butanoyl]-2,3-dihydro-1,4-benzoxazin-8-yl]pyrazol-1-yl]methyl]-3,5-difluorobenzoyl]amino]propanoic acid

3-[[4-[[4-[4-[4-(2,3-dimethylphenoxy)butanoyl]-2,3-dihydro-1,4-benzoxazin-8-yl]pyrazol-1-yl]methyl]-3,5-difluorobenzoyl]amino]propanoic acid (PubChem CID 90007593) has the molecular formula C34H34F2N4O6 and a molecular weight of 632.66 g/mol. Its IUPAC name is 3-[[4-[[4-[4-[4-(2,3-dimethylphenoxy)butanoyl]-2,3-dihydro-1,4-benzoxazin-8-yl]pyrazol-1-yl]methyl]-3,5-difluorobenzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-[4-[4-(2,3-dimethylphenoxy)butanoyl]-2,3-dihydro-1,4-benzoxazin-8-yl]pyrazol-1-yl]methyl]-3,5-difluorobenzoyl]amino]propanoic acid
• PubChem CID: 90007593
• Molecular Formula: C34H34F2N4O6
• Molecular Weight: 632.66 g/mol
• Exact Mass: 632.24
• IUPAC Name: 3-[[4-[[4-[4-[4-(2,3-dimethylphenoxy)butanoyl]-2,3-dihydro-1,4-benzoxazin-8-yl]pyrazol-1-yl]methyl]-3,5-difluorobenzoyl]amino]propanoic acid
• SMILES: Cc1cccc(OCCCC(=O)N2CCOc3c(-c4cnn(Cc5c(F)cc(C(=O)NCCC(=O)O)cc5F)c4)cccc32)c1C
• InChI: InChI=1S/C34H34F2N4O6/c1-21-6-3-9-30(22(21)2)45-14-5-10-31(41)40-13-15-46-33-25(7-4-8-29(33)40)24-18-38-39(19-24)20-26-27(35)16-23(17-28(26)36)34(44)37-12-11-32(42)43/h3-4,6-9,16-19H,5,10-15,20H2,1-2H3,(H,37,44)(H,42,43)
• InChIKey: YOWMKLFENOVPPT-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 122.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.66
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[4-[4-(2,3-dimethylphenoxy)butanoyl]-2,3-dihydro-1,4-benzoxazin-8-yl]pyrazol-1-yl]methyl]-3,5-difluorobenzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[4-[4-[4-(2,3-dimethylphenoxy)butanoyl]-2,3-dihydro-1,4-benzoxazin-8-yl]pyrazol-1-yl]methyl]-3,5-difluorobenzoyl]amino]propanoic acid (CID 90007593) is 3-[[4-[[4-[4-[4-(2,3-dimethylphenoxy)butanoyl]-2,3-dihydro-1,4-benzoxazin-8-yl]pyrazol-1-yl]methyl]-3,5-difluorobenzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[4-[4-[4-(2,3-dimethylphenoxy)butanoyl]-2,3-dihydro-1,4-benzoxazin-8-yl]pyrazol-1-yl]methyl]-3,5-difluorobenzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[4-[4-[4-(2,3-dimethylphenoxy)butanoyl]-2,3-dihydro-1,4-benzoxazin-8-yl]pyrazol-1-yl]methyl]-3,5-difluorobenzoyl]amino]propanoic acid is Cc1cccc(OCCCC(=O)N2CCOc3c(-c4cnn(Cc5c(F)cc(C(=O)NCCC(=O)O)cc5F)c4)cccc32)c1C.

What is the InChIKey of 3-[[4-[[4-[4-[4-(2,3-dimethylphenoxy)butanoyl]-2,3-dihydro-1,4-benzoxazin-8-yl]pyrazol-1-yl]methyl]-3,5-difluorobenzoyl]amino]propanoic acid?

The InChIKey is YOWMKLFENOVPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N4O6/c1-21-6-3-9-30(22(21)2)45-14-5-10-31(41)40-13-15-46-33-25(7-4-8-29(33)40)24-18-38-39(19-24)20-26-27(35)16-23(17-28(26)36)34(44)37-12-11-32(42)43/h3-4,6-9,16-19H,5,10-15,20H2,1-2H3,(H,37,44)(H,42,43).

What are the key properties of 3-[[4-[[4-[4-[4-(2,3-dimethylphenoxy)butanoyl]-2,3-dihydro-1,4-benzoxazin-8-yl]pyrazol-1-yl]methyl]-3,5-difluorobenzoyl]amino]propanoic acid?

3-[[4-[[4-[4-[4-(2,3-dimethylphenoxy)butanoyl]-2,3-dihydro-1,4-benzoxazin-8-yl]pyrazol-1-yl]methyl]-3,5-difluorobenzoyl]amino]propanoic acid has a molecular weight of 632.66 g/mol, XLogP of 5.28, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-[4-[4-(2,3-dimethylphenoxy)butanoyl]-2,3-dihydro-1,4-benzoxazin-8-yl]pyrazol-1-yl]methyl]-3,5-difluorobenzoyl]amino]propanoic acid is sourced from PubChem (CID 90007593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).