N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-[2-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C24H25F3N2O5 — CID 122439509

About N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-[2-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-[2-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 122439509) has the molecular formula C24H25F3N2O5 and a molecular weight of 478.47 g/mol. Its IUPAC name is N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-[2-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-[2-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
• PubChem CID: 122439509
• Molecular Formula: C24H25F3N2O5
• Molecular Weight: 478.47 g/mol
• Exact Mass: 478.17
• IUPAC Name: N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-[2-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
• SMILES: CC1(C(=O)N2Cc3ccc(C(=O)NO)cc3OCC2c2ccccc2C(F)(F)F)CCOCC1
• InChI: InChI=1S/C24H25F3N2O5/c1-23(8-10-33-11-9-23)22(31)29-13-16-7-6-15(21(30)28-32)12-20(16)34-14-19(29)17-4-2-3-5-18(17)24(25,26)27/h2-7,12,19,32H,8-11,13-14H2,1H3,(H,28,30)
• InChIKey: HNKYBARGADQTIW-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.47
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-[2-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?

The IUPAC name of N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-[2-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 122439509) is N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-[2-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

What is the SMILES notation for N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-[2-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?

The canonical SMILES for N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-[2-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is CC1(C(=O)N2Cc3ccc(C(=O)NO)cc3OCC2c2ccccc2C(F)(F)F)CCOCC1.

What is the InChIKey of N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-[2-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?

The InChIKey is HNKYBARGADQTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O5/c1-23(8-10-33-11-9-23)22(31)29-13-16-7-6-15(21(30)28-32)12-20(16)34-14-19(29)17-4-2-3-5-18(17)24(25,26)27/h2-7,12,19,32H,8-11,13-14H2,1H3,(H,28,30).

What are the key properties of N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-[2-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?

N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-[2-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 478.47 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-[2-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 122439509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).