N-[4-cyclopentyl-5-hydroxy-2-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C29H33F2N3O4 — CID 71248251

About N-[4-cyclopentyl-5-hydroxy-2-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

N-[4-cyclopentyl-5-hydroxy-2-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 71248251) has the molecular formula C29H33F2N3O4 and a molecular weight of 525.60 g/mol. Its IUPAC name is N-[4-cyclopentyl-5-hydroxy-2-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-cyclopentyl-5-hydroxy-2-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• PubChem CID: 71248251
• Molecular Formula: C29H33F2N3O4
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.24
• IUPAC Name: N-[4-cyclopentyl-5-hydroxy-2-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• SMILES: CC(F)(F)Oc1ccc2c(c1)NCC(C(=O)Nc1cc(O)c(C3CCCC3)cc1C#CCN1CCCC1)O2
• InChI: InChI=1S/C29H33F2N3O4/c1-29(30,31)38-21-10-11-26-24(16-21)32-18-27(37-26)28(36)33-23-17-25(35)22(19-7-2-3-8-19)15-20(23)9-6-14-34-12-4-5-13-34/h10-11,15-17,19,27,32,35H,2-5,7-8,12-14,18H2,1H3,(H,33,36)
• InChIKey: QSJUHTPSDVGUEC-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	5.30
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 N-[4-cyclopentyl-5-hydroxy-2-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?

The IUPAC name of N-[4-cyclopentyl-5-hydroxy-2-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 71248251) is N-[4-cyclopentyl-5-hydroxy-2-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for N-[4-cyclopentyl-5-hydroxy-2-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for N-[4-cyclopentyl-5-hydroxy-2-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is CC(F)(F)Oc1ccc2c(c1)NCC(C(=O)Nc1cc(O)c(C3CCCC3)cc1C#CCN1CCCC1)O2.

What is the InChIKey of N-[4-cyclopentyl-5-hydroxy-2-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?

The InChIKey is QSJUHTPSDVGUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N3O4/c1-29(30,31)38-21-10-11-26-24(16-21)32-18-27(37-26)28(36)33-23-17-25(35)22(19-7-2-3-8-19)15-20(23)9-6-14-34-12-4-5-13-34/h10-11,15-17,19,27,32,35H,2-5,7-8,12-14,18H2,1H3,(H,33,36).

What are the key properties of N-[4-cyclopentyl-5-hydroxy-2-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?

N-[4-cyclopentyl-5-hydroxy-2-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 525.60 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-cyclopentyl-5-hydroxy-2-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-6-(1,1-difluoroethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 71248251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).