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

C25H26ClN3O3 — CID 58600965

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

N-(4-tert-butylphenyl)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 58600965) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
• PubChem CID: 58600965
• Molecular Formula: C25H26ClN3O3
• Molecular Weight: 451.95 g/mol
• Exact Mass: 451.17
• IUPAC Name: N-(4-tert-butylphenyl)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
• SMILES: CC(C)(C)c1ccc(NC(=O)c2cccc3c2OCCN3c2ncc(CO)cc2Cl)cc1
• InChI: InChI=1S/C25H26ClN3O3/c1-25(2,3)17-7-9-18(10-8-17)28-24(31)19-5-4-6-21-22(19)32-12-11-29(21)23-20(26)13-16(15-30)14-27-23/h4-10,13-14,30H,11-12,15H2,1-3H3,(H,28,31)
• InChIKey: FGIZDZXQNWJHBO-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.95
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(4-tert-butylphenyl)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 58600965) is N-(4-tert-butylphenyl)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

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

The canonical SMILES for N-(4-tert-butylphenyl)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is CC(C)(C)c1ccc(NC(=O)c2cccc3c2OCCN3c2ncc(CO)cc2Cl)cc1.

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

The InChIKey is FGIZDZXQNWJHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c1-25(2,3)17-7-9-18(10-8-17)28-24(31)19-5-4-6-21-22(19)32-12-11-29(21)23-20(26)13-16(15-30)14-27-23/h4-10,13-14,30H,11-12,15H2,1-3H3,(H,28,31).

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

N-(4-tert-butylphenyl)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 451.95 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 58600965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).