N-hydroxy-4-(1-pyrazol-1-yloxycyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C17H18N4O5 — CID 138570745

IUPACN-hydroxy-4-(1-pyrazol-1-yloxycyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESO=C(NO)c1ccc2c(c1)OCCN(C(=O)C1(On3cccn3)CC1)C2
InChIInChI=1S/C17H18N4O5/c22-15(19-24)12-2-3-13-11-20(8-9-25-14(13)10-12)16(23)17(4-5-17)26-21-7-1-6-18-21/h1-3,6-7,10,24H,4-5,8-9,11H2,(H,19,22)
InChIKeyZHVLBIKEMARYRG-UHFFFAOYSA-N
MW358.35 g/mol
LogP0.38
Rot. Bonds4

About N-hydroxy-4-(1-pyrazol-1-yloxycyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

N-hydroxy-4-(1-pyrazol-1-yloxycyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 138570745) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is N-hydroxy-4-(1-pyrazol-1-yloxycyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-(1-pyrazol-1-yloxycyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID138570745
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC NameN-hydroxy-4-(1-pyrazol-1-yloxycyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESO=C(NO)c1ccc2c(c1)OCCN(C(=O)C1(On3cccn3)CC1)C2
InChIInChI=1S/C17H18N4O5/c22-15(19-24)12-2-3-13-11-20(8-9-25-14(13)10-12)16(23)17(4-5-17)26-21-7-1-6-18-21/h1-3,6-7,10,24H,4-5,8-9,11H2,(H,19,22)
InChIKeyZHVLBIKEMARYRG-UHFFFAOYSA-N
XLogP0.38
TPSA105.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-[1-(4-fluorophenyl)cyclopropanecarbonyl]-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440681
4-(2,6-dimethylbenzoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440211
4-(2-cyclopropylacetyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440141
4-(4,4-difluorocyclohexanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440115
4-(1,3-benzodioxole-5-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440628
2-azaspiro[4.4]nonane-2-carbonyl 8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 142799688
N-hydroxy-4-(2-pyridin-3-ylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440413
N-hydroxy-4-(4-methoxypiperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438089
N-hydroxy-4-(3-phenylbutanoyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440186
tert-butyl 9-[8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-azaspiro[4.4]nonane-2-carboxylate
CID 122440466
N-hydroxy-4-[2-(3-methoxyphenyl)-2-methylpropanoyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440154
4-benzoyl-N-hydroxy-2,3,5,6-tetrahydro-1,4-benzoxazocine-9-carboxamide
CID 122439239

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-(1-pyrazol-1-yloxycyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of N-hydroxy-4-(1-pyrazol-1-yloxycyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 138570745) is N-hydroxy-4-(1-pyrazol-1-yloxycyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for N-hydroxy-4-(1-pyrazol-1-yloxycyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for N-hydroxy-4-(1-pyrazol-1-yloxycyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is O=C(NO)c1ccc2c(c1)OCCN(C(=O)C1(On3cccn3)CC1)C2.
What is the InChIKey of N-hydroxy-4-(1-pyrazol-1-yloxycyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is ZHVLBIKEMARYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5/c22-15(19-24)12-2-3-13-11-20(8-9-25-14(13)10-12)16(23)17(4-5-17)26-21-7-1-6-18-21/h1-3,6-7,10,24H,4-5,8-9,11H2,(H,19,22).
What are the key properties of N-hydroxy-4-(1-pyrazol-1-yloxycyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
N-hydroxy-4-(1-pyrazol-1-yloxycyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 358.35 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-(1-pyrazol-1-yloxycyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 138570745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).