4-(3-azaspiro[5.5]undecan-9-ylmethyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C21H31N3O3 — CID 138605596

IUPAC4-(3-azaspiro[5.5]undecan-9-ylmethyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESO=C(NO)c1ccc2c(c1)OCCN(CC1CCC3(CCNCC3)CC1)C2
InChIInChI=1S/C21H31N3O3/c25-20(23-26)17-1-2-18-15-24(11-12-27-19(18)13-17)14-16-3-5-21(6-4-16)7-9-22-10-8-21/h1-2,13,16,22,26H,3-12,14-15H2,(H,23,25)
InChIKeyCZTTUTUEYIURLN-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.56
Rot. Bonds3

About 4-(3-azaspiro[5.5]undecan-9-ylmethyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

4-(3-azaspiro[5.5]undecan-9-ylmethyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 138605596) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 4-(3-azaspiro[5.5]undecan-9-ylmethyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name4-(3-azaspiro[5.5]undecan-9-ylmethyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID138605596
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name4-(3-azaspiro[5.5]undecan-9-ylmethyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESO=C(NO)c1ccc2c(c1)OCCN(CC1CCC3(CCNCC3)CC1)C2
InChIInChI=1S/C21H31N3O3/c25-20(23-26)17-1-2-18-15-24(11-12-27-19(18)13-17)14-16-3-5-21(6-4-16)7-9-22-10-8-21/h1-2,13,16,22,26H,3-12,14-15H2,(H,23,25)
InChIKeyCZTTUTUEYIURLN-UHFFFAOYSA-N
XLogP2.56
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-cyclopropylacetyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440141
N-hydroxy-4-(spiro[2H-1-benzofuran-3,4'-piperidine]-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440228
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
4-[1-(4-fluorophenyl)cyclopropanecarbonyl]-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440681
N-hydroxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 172715872
2-azaspiro[4.4]nonane-2-carbonyl 8-(hydroxycarbamoyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 142799688
4-(1,3-benzodioxole-5-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440628
4-(2,6-dimethylbenzoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440211
N-hydroxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-9-carboxamide
CID 122439175
(3S)-4-(cyclohexylmethyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437799
N-hydroxy-4-(4-methoxypiperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438089

Frequently Asked Questions

What is the IUPAC name of 4-(3-azaspiro[5.5]undecan-9-ylmethyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of 4-(3-azaspiro[5.5]undecan-9-ylmethyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 138605596) is 4-(3-azaspiro[5.5]undecan-9-ylmethyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for 4-(3-azaspiro[5.5]undecan-9-ylmethyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for 4-(3-azaspiro[5.5]undecan-9-ylmethyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is O=C(NO)c1ccc2c(c1)OCCN(CC1CCC3(CCNCC3)CC1)C2.
What is the InChIKey of 4-(3-azaspiro[5.5]undecan-9-ylmethyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is CZTTUTUEYIURLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c25-20(23-26)17-1-2-18-15-24(11-12-27-19(18)13-17)14-16-3-5-21(6-4-16)7-9-22-10-8-21/h1-2,13,16,22,26H,3-12,14-15H2,(H,23,25).
What are the key properties of 4-(3-azaspiro[5.5]undecan-9-ylmethyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
4-(3-azaspiro[5.5]undecan-9-ylmethyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 2.56, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azaspiro[5.5]undecan-9-ylmethyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 138605596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).