N-hydroxy-4-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-azaspiro[4.5]decane-8-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C25H37N3O6 — CID 138570566

IUPACN-hydroxy-4-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-azaspiro[4.5]decane-8-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCC(C)(C)OC(O)N1CCC2(CCC(C(=O)N3CCOc4cc(C(=O)NO)ccc4C3)CC2)C1
InChIInChI=1S/C25H37N3O6/c1-24(2,3)34-23(31)28-11-10-25(16-28)8-6-17(7-9-25)22(30)27-12-13-33-20-14-18(21(29)26-32)4-5-19(20)15-27/h4-5,14,17,23,31-32H,6-13,15-16H2,1-3H3,(H,26,29)
InChIKeyUXRPESRCOWSHJN-UHFFFAOYSA-N
MW475.59 g/mol
LogP2.50
Rot. Bonds4

About N-hydroxy-4-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-azaspiro[4.5]decane-8-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

N-hydroxy-4-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-azaspiro[4.5]decane-8-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 138570566) has the molecular formula C25H37N3O6 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-hydroxy-4-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-azaspiro[4.5]decane-8-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-azaspiro[4.5]decane-8-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID138570566
Molecular FormulaC25H37N3O6
Molecular Weight475.59 g/mol
Exact Mass475.27
IUPAC NameN-hydroxy-4-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-azaspiro[4.5]decane-8-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCC(C)(C)OC(O)N1CCC2(CCC(C(=O)N3CCOc4cc(C(=O)NO)ccc4C3)CC2)C1
InChIInChI=1S/C25H37N3O6/c1-24(2,3)34-23(31)28-11-10-25(16-28)8-6-17(7-9-25)22(30)27-12-13-33-20-14-18(21(29)26-32)4-5-19(20)15-27/h4-5,14,17,23,31-32H,6-13,15-16H2,1-3H3,(H,26,29)
InChIKeyUXRPESRCOWSHJN-UHFFFAOYSA-N
XLogP2.50
TPSA111.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4,4-difluorocyclohexanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440115
N-hydroxy-4-(oxolane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440159
tert-butyl 9-[8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]-2-azaspiro[4.4]nonane-2-carboxylate
CID 122440466
2-azaspiro[4.4]nonane-2-carbonyl 8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 142799688
propan-2-yl 4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122451292
4-(2-cyclopropylacetyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440141
N-hydroxy-4-(4-methoxypiperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438089
N-hydroxy-4-(1-pyrazol-1-yloxycyclopropanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 138570745
N-hydroxy-4-[2-(3-methoxyphenyl)-2-methylpropanoyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440154
4-[1-(4-fluorophenyl)cyclopropanecarbonyl]-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440681
ethane;methyl 4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 145134175
4-(1,3-benzodioxole-5-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440628

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-azaspiro[4.5]decane-8-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of N-hydroxy-4-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-azaspiro[4.5]decane-8-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 138570566) is N-hydroxy-4-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-azaspiro[4.5]decane-8-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for N-hydroxy-4-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-azaspiro[4.5]decane-8-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for N-hydroxy-4-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-azaspiro[4.5]decane-8-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is CC(C)(C)OC(O)N1CCC2(CCC(C(=O)N3CCOc4cc(C(=O)NO)ccc4C3)CC2)C1.
What is the InChIKey of N-hydroxy-4-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-azaspiro[4.5]decane-8-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is UXRPESRCOWSHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O6/c1-24(2,3)34-23(31)28-11-10-25(16-28)8-6-17(7-9-25)22(30)27-12-13-33-20-14-18(21(29)26-32)4-5-19(20)15-27/h4-5,14,17,23,31-32H,6-13,15-16H2,1-3H3,(H,26,29).
What are the key properties of N-hydroxy-4-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-azaspiro[4.5]decane-8-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
N-hydroxy-4-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-azaspiro[4.5]decane-8-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-2-azaspiro[4.5]decane-8-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 138570566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).