(3S)-4-[(4R)-2,2-dimethyloxane-4-carbonyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C19H26N2O5 — CID 122440523

IUPAC(3S)-4-[(4R)-2,2-dimethyloxane-4-carbonyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESC[C@H]1COc2cc(C(=O)NO)ccc2CN1C(=O)[C@@H]1CCOC(C)(C)C1
InChIInChI=1S/C19H26N2O5/c1-12-11-25-16-8-13(17(22)20-24)4-5-15(16)10-21(12)18(23)14-6-7-26-19(2,3)9-14/h4-5,8,12,14,24H,6-7,9-11H2,1-3H3,(H,20,22)/t12-,14+/m0/s1
InChIKeyLAALNXBGCPCAFQ-GXTWGEPZSA-N
MW362.43 g/mol
LogP2.12
Rot. Bonds2

About (3S)-4-[(4R)-2,2-dimethyloxane-4-carbonyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

(3S)-4-[(4R)-2,2-dimethyloxane-4-carbonyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 122440523) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is (3S)-4-[(4R)-2,2-dimethyloxane-4-carbonyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name(3S)-4-[(4R)-2,2-dimethyloxane-4-carbonyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID122440523
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name(3S)-4-[(4R)-2,2-dimethyloxane-4-carbonyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESC[C@H]1COc2cc(C(=O)NO)ccc2CN1C(=O)[C@@H]1CCOC(C)(C)C1
InChIInChI=1S/C19H26N2O5/c1-12-11-25-16-8-13(17(22)20-24)4-5-15(16)10-21(12)18(23)14-6-7-26-19(2,3)9-14/h4-5,8,12,14,24H,6-7,9-11H2,1-3H3,(H,20,22)/t12-,14+/m0/s1
InChIKeyLAALNXBGCPCAFQ-GXTWGEPZSA-N
XLogP2.12
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.12
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

(3S)-N-hydroxy-3-methyl-4-[(3S)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440510
4-(cyclopentanecarbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440247
4-(1-formylpiperidine-4-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440085
(3S)-8-(hydroxycarbamoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid
CID 122437823
(3S)-N-hydroxy-3-methyl-4-(2-methyloxane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122451224
8-N-hydroxy-4-N,4-N,3-trimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide
CID 122438085
(3S)-N-hydroxy-3-methyl-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437905
4-(azetidine-1-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438186
ethane;methyl 4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 145134175
4-ethyl-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438286
(3S)-8-N-hydroxy-3-methyl-4-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide;sulfane
CID 161487776
3-methyl-4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122440105

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(4R)-2,2-dimethyloxane-4-carbonyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of (3S)-4-[(4R)-2,2-dimethyloxane-4-carbonyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 122440523) is (3S)-4-[(4R)-2,2-dimethyloxane-4-carbonyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for (3S)-4-[(4R)-2,2-dimethyloxane-4-carbonyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for (3S)-4-[(4R)-2,2-dimethyloxane-4-carbonyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is C[C@H]1COc2cc(C(=O)NO)ccc2CN1C(=O)[C@@H]1CCOC(C)(C)C1.
What is the InChIKey of (3S)-4-[(4R)-2,2-dimethyloxane-4-carbonyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is LAALNXBGCPCAFQ-GXTWGEPZSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-12-11-25-16-8-13(17(22)20-24)4-5-15(16)10-21(12)18(23)14-6-7-26-19(2,3)9-14/h4-5,8,12,14,24H,6-7,9-11H2,1-3H3,(H,20,22)/t12-,14+/m0/s1.
What are the key properties of (3S)-4-[(4R)-2,2-dimethyloxane-4-carbonyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
(3S)-4-[(4R)-2,2-dimethyloxane-4-carbonyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(4R)-2,2-dimethyloxane-4-carbonyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 122440523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).