N-hydroxy-4-[2-(2-phenoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C24H22N2O5 — CID 122440340

IUPACN-hydroxy-4-[2-(2-phenoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESO=C(NO)c1ccc2c(c1)OCCN(C(=O)Cc1ccccc1Oc1ccccc1)C2
InChIInChI=1S/C24H22N2O5/c27-23(15-17-6-4-5-9-21(17)31-20-7-2-1-3-8-20)26-12-13-30-22-14-18(24(28)25-29)10-11-19(22)16-26/h1-11,14,29H,12-13,15-16H2,(H,25,28)
InChIKeyYTHVSWPFDFAWLR-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.56
Rot. Bonds5

About N-hydroxy-4-[2-(2-phenoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

N-hydroxy-4-[2-(2-phenoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 122440340) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is N-hydroxy-4-[2-(2-phenoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[2-(2-phenoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID122440340
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC NameN-hydroxy-4-[2-(2-phenoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESO=C(NO)c1ccc2c(c1)OCCN(C(=O)Cc1ccccc1Oc1ccccc1)C2
InChIInChI=1S/C24H22N2O5/c27-23(15-17-6-4-5-9-21(17)31-20-7-2-1-3-8-20)26-12-13-30-22-14-18(24(28)25-29)10-11-19(22)16-26/h1-11,14,29H,12-13,15-16H2,(H,25,28)
InChIKeyYTHVSWPFDFAWLR-UHFFFAOYSA-N
XLogP3.56
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.56
H-Bond Donors ≤ 52
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

N-hydroxy-4-(3-phenylbutanoyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440186
4-(2-cyclopropylacetyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440141
4-(1,3-benzodioxole-5-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440628
4-benzoyl-N-hydroxy-2,3,5,6-tetrahydro-1,4-benzoxazocine-9-carboxamide
CID 122439239
N-hydroxy-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 172715872
4-(2,6-dimethylbenzoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440211
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
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-(oxolane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440159
4-(4,4-difluorocyclohexanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440115

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[2-(2-phenoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of N-hydroxy-4-[2-(2-phenoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 122440340) is N-hydroxy-4-[2-(2-phenoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for N-hydroxy-4-[2-(2-phenoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for N-hydroxy-4-[2-(2-phenoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is O=C(NO)c1ccc2c(c1)OCCN(C(=O)Cc1ccccc1Oc1ccccc1)C2.
What is the InChIKey of N-hydroxy-4-[2-(2-phenoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is YTHVSWPFDFAWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c27-23(15-17-6-4-5-9-21(17)31-20-7-2-1-3-8-20)26-12-13-30-22-14-18(24(28)25-29)10-11-19(22)16-26/h1-11,14,29H,12-13,15-16H2,(H,25,28).
What are the key properties of N-hydroxy-4-[2-(2-phenoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
N-hydroxy-4-[2-(2-phenoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 418.45 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[2-(2-phenoxyphenyl)acetyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 122440340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).