N-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C26H27FN4O3 — CID 58600772

About N-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

N-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 58600772) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is N-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
• PubChem CID: 58600772
• Molecular Formula: C26H27FN4O3
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.21
• IUPAC Name: N-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
• SMILES: Cc1ccc(N2CCOc3c(C(=O)Nc4ccc(N5CCC(O)CC5)c(F)c4)cccc32)nc1
• InChI: InChI=1S/C26H27FN4O3/c1-17-5-8-24(28-16-17)31-13-14-34-25-20(3-2-4-23(25)31)26(33)29-18-6-7-22(21(27)15-18)30-11-9-19(32)10-12-30/h2-8,15-16,19,32H,9-14H2,1H3,(H,29,33)
• InChIKey: UCDNKIWXKUVHSK-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 77.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The IUPAC name of N-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 58600772) is N-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The canonical SMILES for N-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is Cc1ccc(N2CCOc3c(C(=O)Nc4ccc(N5CCC(O)CC5)c(F)c4)cccc32)nc1.

What is the InChIKey of N-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The InChIKey is UCDNKIWXKUVHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-17-5-8-24(28-16-17)31-13-14-34-25-20(3-2-4-23(25)31)26(33)29-18-6-7-22(21(27)15-18)30-11-9-19(32)10-12-30/h2-8,15-16,19,32H,9-14H2,1H3,(H,29,33).

What are the key properties of N-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

N-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 462.53 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 58600772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).