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

C18H23N3O5 — CID 122440085

IUPAC4-(1-formylpiperidine-4-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCC1COc2cc(C(=O)NO)ccc2CN1C(=O)C1CCN(C=O)CC1
InChIInChI=1S/C18H23N3O5/c1-12-10-26-16-8-14(17(23)19-25)2-3-15(16)9-21(12)18(24)13-4-6-20(11-22)7-5-13/h2-3,8,11-13,25H,4-7,9-10H2,1H3,(H,19,23)
InChIKeyVMFNCEGXMMQUKL-UHFFFAOYSA-N
MW361.40 g/mol
LogP0.78
Rot. Bonds3

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

4-(1-formylpiperidine-4-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 122440085) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-(1-formylpiperidine-4-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name4-(1-formylpiperidine-4-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID122440085
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name4-(1-formylpiperidine-4-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCC1COc2cc(C(=O)NO)ccc2CN1C(=O)C1CCN(C=O)CC1
InChIInChI=1S/C18H23N3O5/c1-12-10-26-16-8-14(17(23)19-25)2-3-15(16)9-21(12)18(24)13-4-6-20(11-22)7-5-13/h2-3,8,11-13,25H,4-7,9-10H2,1H3,(H,19,23)
InChIKeyVMFNCEGXMMQUKL-UHFFFAOYSA-N
XLogP0.78
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 4-(1-formylpiperidine-4-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of 4-(1-formylpiperidine-4-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 122440085) is 4-(1-formylpiperidine-4-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for 4-(1-formylpiperidine-4-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for 4-(1-formylpiperidine-4-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is CC1COc2cc(C(=O)NO)ccc2CN1C(=O)C1CCN(C=O)CC1.
What is the InChIKey of 4-(1-formylpiperidine-4-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is VMFNCEGXMMQUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-12-10-26-16-8-14(17(23)19-25)2-3-15(16)9-21(12)18(24)13-4-6-20(11-22)7-5-13/h2-3,8,11-13,25H,4-7,9-10H2,1H3,(H,19,23).
What are the key properties of 4-(1-formylpiperidine-4-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
4-(1-formylpiperidine-4-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 361.40 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-formylpiperidine-4-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 122440085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).