N-hydroxy-4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C17H22N2O6 — CID 122440217

IUPACN-hydroxy-4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCOCC1(C(=O)N2CCOc3cc(C(=O)NO)ccc3C2C)COC1
InChIInChI=1S/C17H22N2O6/c1-11-13-4-3-12(15(20)18-22)7-14(13)25-6-5-19(11)16(21)17(8-23-2)9-24-10-17/h3-4,7,11,22H,5-6,8-10H2,1-2H3,(H,18,20)
InChIKeyHDKVHHQTGZSXAQ-UHFFFAOYSA-N
MW350.37 g/mol
LogP0.75
Rot. Bonds4

About N-hydroxy-4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

N-hydroxy-4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 122440217) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is N-hydroxy-4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID122440217
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC NameN-hydroxy-4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCOCC1(C(=O)N2CCOc3cc(C(=O)NO)ccc3C2C)COC1
InChIInChI=1S/C17H22N2O6/c1-11-13-4-3-12(15(20)18-22)7-14(13)25-6-5-19(11)16(21)17(8-23-2)9-24-10-17/h3-4,7,11,22H,5-6,8-10H2,1-2H3,(H,18,20)
InChIKeyHDKVHHQTGZSXAQ-UHFFFAOYSA-N
XLogP0.75
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 50.75
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-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of N-hydroxy-4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 122440217) is N-hydroxy-4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for N-hydroxy-4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for N-hydroxy-4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is COCC1(C(=O)N2CCOc3cc(C(=O)NO)ccc3C2C)COC1.
What is the InChIKey of N-hydroxy-4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is HDKVHHQTGZSXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-11-13-4-3-12(15(20)18-22)7-14(13)25-6-5-19(11)16(21)17(8-23-2)9-24-10-17/h3-4,7,11,22H,5-6,8-10H2,1-2H3,(H,18,20).
What are the key properties of N-hydroxy-4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
N-hydroxy-4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 350.37 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 122440217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).