N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-(trifluoromethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C19H23F3N2O6 — CID 122440273

IUPACN-hydroxy-4-(4-methyloxane-4-carbonyl)-3-(trifluoromethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCC1(C(=O)N2Cc3ccc(C(=O)NO)cc3OCC2COC(F)(F)F)CCOCC1
InChIInChI=1S/C19H23F3N2O6/c1-18(4-6-28-7-5-18)17(26)24-9-13-3-2-12(16(25)23-27)8-15(13)29-10-14(24)11-30-19(20,21)22/h2-3,8,14,27H,4-7,9-11H2,1H3,(H,23,25)
InChIKeyVAZRRXWBVGACRQ-UHFFFAOYSA-N
MW432.40 g/mol
LogP2.25
Rot. Bonds4

About N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-(trifluoromethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-(trifluoromethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 122440273) has the molecular formula C19H23F3N2O6 and a molecular weight of 432.40 g/mol. Its IUPAC name is N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-(trifluoromethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-(4-methyloxane-4-carbonyl)-3-(trifluoromethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID122440273
Molecular FormulaC19H23F3N2O6
Molecular Weight432.40 g/mol
Exact Mass432.15
IUPAC NameN-hydroxy-4-(4-methyloxane-4-carbonyl)-3-(trifluoromethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCC1(C(=O)N2Cc3ccc(C(=O)NO)cc3OCC2COC(F)(F)F)CCOCC1
InChIInChI=1S/C19H23F3N2O6/c1-18(4-6-28-7-5-18)17(26)24-9-13-3-2-12(16(25)23-27)8-15(13)29-10-14(24)11-30-19(20,21)22/h2-3,8,14,27H,4-7,9-11H2,1H3,(H,23,25)
InChIKeyVAZRRXWBVGACRQ-UHFFFAOYSA-N
XLogP2.25
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-(trifluoromethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-(trifluoromethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 122440273) is N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-(trifluoromethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-(trifluoromethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-(trifluoromethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is CC1(C(=O)N2Cc3ccc(C(=O)NO)cc3OCC2COC(F)(F)F)CCOCC1.
What is the InChIKey of N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-(trifluoromethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is VAZRRXWBVGACRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O6/c1-18(4-6-28-7-5-18)17(26)24-9-13-3-2-12(16(25)23-27)8-15(13)29-10-14(24)11-30-19(20,21)22/h2-3,8,14,27H,4-7,9-11H2,1H3,(H,23,25).
What are the key properties of N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-(trifluoromethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-(trifluoromethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 432.40 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-(trifluoromethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 122440273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).