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

C15H19N3O4 — CID 122438186

IUPAC4-(azetidine-1-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCC1COc2cc(C(=O)NO)ccc2CN1C(=O)N1CCC1
InChIInChI=1S/C15H19N3O4/c1-10-9-22-13-7-11(14(19)16-21)3-4-12(13)8-18(10)15(20)17-5-2-6-17/h3-4,7,10,21H,2,5-6,8-9H2,1H3,(H,16,19)
InChIKeyYCJJPMDDXBXQCZ-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.21
Rot. Bonds1

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

4-(azetidine-1-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 122438186) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 4-(azetidine-1-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name4-(azetidine-1-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID122438186
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name4-(azetidine-1-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCC1COc2cc(C(=O)NO)ccc2CN1C(=O)N1CCC1
InChIInChI=1S/C15H19N3O4/c1-10-9-22-13-7-11(14(19)16-21)3-4-12(13)8-18(10)15(20)17-5-2-6-17/h3-4,7,10,21H,2,5-6,8-9H2,1H3,(H,16,19)
InChIKeyYCJJPMDDXBXQCZ-UHFFFAOYSA-N
XLogP1.21
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

(3S)-N-hydroxy-3-methyl-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437905
(3S)-8-(hydroxycarbamoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid
CID 122437823
8-N-hydroxy-4-N,4-N,3-trimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide
CID 122438085
4-(cyclopentanecarbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440247
(3S)-N-hydroxy-3-methyl-4-[(3S)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440510
4-(1-formylpiperidine-4-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440085
(3S)-N-hydroxy-3-methyl-4-(2-methyloxane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122451224
4-ethyl-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438286
(3S)-8-N-hydroxy-3-methyl-4-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide;sulfane
CID 161487776
N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437746
(3S)-N-hydroxy-3-methyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438322
(3S)-N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane
CID 157382059

Frequently Asked Questions

What is the IUPAC name of 4-(azetidine-1-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of 4-(azetidine-1-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 122438186) is 4-(azetidine-1-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for 4-(azetidine-1-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for 4-(azetidine-1-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is CC1COc2cc(C(=O)NO)ccc2CN1C(=O)N1CCC1.
What is the InChIKey of 4-(azetidine-1-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is YCJJPMDDXBXQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-10-9-22-13-7-11(14(19)16-21)3-4-12(13)8-18(10)15(20)17-5-2-6-17/h3-4,7,10,21H,2,5-6,8-9H2,1H3,(H,16,19).
What are the key properties of 4-(azetidine-1-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
4-(azetidine-1-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 305.33 g/mol, XLogP of 1.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidine-1-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 122438186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).