(3S)-N-hydroxy-3-methyl-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C16H21N3O5 — CID 122437905

IUPAC(3S)-N-hydroxy-3-methyl-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESC[C@H]1COc2cc(C(=O)NO)ccc2CN1C(=O)N1CCOCC1
InChIInChI=1S/C16H21N3O5/c1-11-10-24-14-8-12(15(20)17-22)2-3-13(14)9-19(11)16(21)18-4-6-23-7-5-18/h2-3,8,11,22H,4-7,9-10H2,1H3,(H,17,20)/t11-/m0/s1
InChIKeyHZQGCWAAPCMNRM-NSHDSACASA-N
MW335.36 g/mol
LogP0.84
Rot. Bonds1

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

(3S)-N-hydroxy-3-methyl-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 122437905) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is (3S)-N-hydroxy-3-methyl-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name(3S)-N-hydroxy-3-methyl-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID122437905
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name(3S)-N-hydroxy-3-methyl-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESC[C@H]1COc2cc(C(=O)NO)ccc2CN1C(=O)N1CCOCC1
InChIInChI=1S/C16H21N3O5/c1-11-10-24-14-8-12(15(20)17-22)2-3-13(14)9-19(11)16(21)18-4-6-23-7-5-18/h2-3,8,11,22H,4-7,9-10H2,1H3,(H,17,20)/t11-/m0/s1
InChIKeyHZQGCWAAPCMNRM-NSHDSACASA-N
XLogP0.84
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.84
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'}

Analyze (3S)-N-hydroxy-3-methyl-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-(azetidine-1-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438186
N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437746
(3S)-N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane
CID 157382059
(3S)-8-(hydroxycarbamoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid
CID 122437823
(3S)-3-(4-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437661
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-[(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
(3S)-4-[(4R)-2,2-dimethyloxane-4-carbonyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440523
N-hydroxy-4-(morpholine-4-carbonyl)-3-quinolin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437777
(3R)-N-hydroxy-4-(morpholine-4-carbonyl)-3-quinolin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437776
(3S)-N-hydroxy-3-methyl-4-(2-methyloxane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122451224

Frequently Asked Questions

What is the IUPAC name of (3S)-N-hydroxy-3-methyl-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of (3S)-N-hydroxy-3-methyl-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 122437905) is (3S)-N-hydroxy-3-methyl-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for (3S)-N-hydroxy-3-methyl-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for (3S)-N-hydroxy-3-methyl-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is C[C@H]1COc2cc(C(=O)NO)ccc2CN1C(=O)N1CCOCC1.
What is the InChIKey of (3S)-N-hydroxy-3-methyl-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is HZQGCWAAPCMNRM-NSHDSACASA-N. The full InChI is InChI=1S/C16H21N3O5/c1-11-10-24-14-8-12(15(20)17-22)2-3-13(14)9-19(11)16(21)18-4-6-23-7-5-18/h2-3,8,11,22H,4-7,9-10H2,1H3,(H,17,20)/t11-/m0/s1.
What are the key properties of (3S)-N-hydroxy-3-methyl-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
(3S)-N-hydroxy-3-methyl-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 335.36 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-hydroxy-3-methyl-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 122437905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).