6-(1,1-difluoroethoxy)-N-[2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxy-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C23H25F2N3O4 — CID 71248245

About 6-(1,1-difluoroethoxy)-N-[2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxy-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

6-(1,1-difluoroethoxy)-N-[2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxy-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 71248245) has the molecular formula C23H25F2N3O4 and a molecular weight of 445.47 g/mol. Its IUPAC name is 6-(1,1-difluoroethoxy)-N-[2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxy-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(1,1-difluoroethoxy)-N-[2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxy-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• PubChem CID: 71248245
• Molecular Formula: C23H25F2N3O4
• Molecular Weight: 445.47 g/mol
• Exact Mass: 445.18
• IUPAC Name: 6-(1,1-difluoroethoxy)-N-[2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxy-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• SMILES: Cc1cc(C#CCN(C)C)c(NC(=O)C2CNc3cc(OC(C)(F)F)ccc3O2)cc1O
• InChI: InChI=1S/C23H25F2N3O4/c1-14-10-15(6-5-9-28(3)4)17(12-19(14)29)27-22(30)21-13-26-18-11-16(32-23(2,24)25)7-8-20(18)31-21/h7-8,10-12,21,26,29H,9,13H2,1-4H3,(H,27,30)
• InChIKey: ZTZVSIMBZDUDIL-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.47
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
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 6-(1,1-difluoroethoxy)-N-[2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxy-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 6-(1,1-difluoroethoxy)-N-[2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxy-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 71248245) is 6-(1,1-difluoroethoxy)-N-[2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxy-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 6-(1,1-difluoroethoxy)-N-[2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxy-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 6-(1,1-difluoroethoxy)-N-[2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxy-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is Cc1cc(C#CCN(C)C)c(NC(=O)C2CNc3cc(OC(C)(F)F)ccc3O2)cc1O.

What is the InChIKey of 6-(1,1-difluoroethoxy)-N-[2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxy-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?

The InChIKey is ZTZVSIMBZDUDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O4/c1-14-10-15(6-5-9-28(3)4)17(12-19(14)29)27-22(30)21-13-26-18-11-16(32-23(2,24)25)7-8-20(18)31-21/h7-8,10-12,21,26,29H,9,13H2,1-4H3,(H,27,30).

What are the key properties of 6-(1,1-difluoroethoxy)-N-[2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxy-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?

6-(1,1-difluoroethoxy)-N-[2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxy-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 445.47 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,1-difluoroethoxy)-N-[2-[3-(dimethylamino)prop-1-ynyl]-5-hydroxy-4-methylphenyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 71248245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).