4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[2-(2-methylpropoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C25H26ClN3O4 — CID 70662677

About 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[2-(2-methylpropoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[2-(2-methylpropoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 70662677) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[2-(2-methylpropoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

• Compound Name: 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[2-(2-methylpropoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
• PubChem CID: 70662677
• Molecular Formula: C25H26ClN3O4
• Molecular Weight: 467.95 g/mol
• Exact Mass: 467.16
• IUPAC Name: 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[2-(2-methylpropoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
• SMILES: CC(C)COc1ccccc1NC(=O)c1cccc2c1OCCN2c1ncc(CO)cc1Cl
• InChI: InChI=1S/C25H26ClN3O4/c1-16(2)15-33-22-9-4-3-7-20(22)28-25(31)18-6-5-8-21-23(18)32-11-10-29(21)24-19(26)12-17(14-30)13-27-24/h3-9,12-13,16,30H,10-11,14-15H2,1-2H3,(H,28,31)
• InChIKey: RCVWMHIEGFXHQL-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.95
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[2-(2-methylpropoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The IUPAC name of 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[2-(2-methylpropoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 70662677) is 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[2-(2-methylpropoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

What is the SMILES notation for 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[2-(2-methylpropoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The canonical SMILES for 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[2-(2-methylpropoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is CC(C)COc1ccccc1NC(=O)c1cccc2c1OCCN2c1ncc(CO)cc1Cl.

What is the InChIKey of 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[2-(2-methylpropoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

The InChIKey is RCVWMHIEGFXHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-16(2)15-33-22-9-4-3-7-20(22)28-25(31)18-6-5-8-21-23(18)32-11-10-29(21)24-19(26)12-17(14-30)13-27-24/h3-9,12-13,16,30H,10-11,14-15H2,1-2H3,(H,28,31).

What are the key properties of 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[2-(2-methylpropoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?

4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[2-(2-methylpropoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 467.95 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[2-(2-methylpropoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 70662677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).