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

C18H24N2O5 — CID 122451224

IUPAC(3S)-N-hydroxy-3-methyl-4-(2-methyloxane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESC[C@H]1COc2cc(C(=O)NO)ccc2CN1C(=O)C1(C)CCCCO1
InChIInChI=1S/C18H24N2O5/c1-12-11-24-15-9-13(16(21)19-23)5-6-14(15)10-20(12)17(22)18(2)7-3-4-8-25-18/h5-6,9,12,23H,3-4,7-8,10-11H2,1-2H3,(H,19,21)/t12-,18?/m0/s1
InChIKeyPWHXIUIOACNWQY-RSXQAXDFSA-N
MW348.40 g/mol
LogP1.87
Rot. Bonds2

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

(3S)-N-hydroxy-3-methyl-4-(2-methyloxane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 122451224) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is (3S)-N-hydroxy-3-methyl-4-(2-methyloxane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name(3S)-N-hydroxy-3-methyl-4-(2-methyloxane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID122451224
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name(3S)-N-hydroxy-3-methyl-4-(2-methyloxane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESC[C@H]1COc2cc(C(=O)NO)ccc2CN1C(=O)C1(C)CCCCO1
InChIInChI=1S/C18H24N2O5/c1-12-11-24-15-9-13(16(21)19-23)5-6-14(15)10-20(12)17(22)18(2)7-3-4-8-25-18/h5-6,9,12,23H,3-4,7-8,10-11H2,1-2H3,(H,19,21)/t12-,18?/m0/s1
InChIKeyPWHXIUIOACNWQY-RSXQAXDFSA-N
XLogP1.87
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.87
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-(2-methyloxane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-8-(hydroxycarbamoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid
CID 122437823
8-N-hydroxy-4-N,4-N,3-trimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide
CID 122438085
4-(cyclopentanecarbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440247
4-(azetidine-1-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438186
(3S)-4-[(4R)-2,2-dimethyloxane-4-carbonyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440523
(3S)-N-hydroxy-3-methyl-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437905
N-hydroxy-4-[3-(methoxymethyl)oxetane-3-carbonyl]-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440419
(3S)-N-hydroxy-3-methyl-4-[(3S)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440510
(3S)-8-N-hydroxy-3-methyl-4-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide;sulfane
CID 161487776
4-ethyl-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438286
(3S)-4-(cyclohexylmethyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437799
3-(3-fluorophenyl)-N-hydroxy-4-(4-methyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122439459

Frequently Asked Questions

What is the IUPAC name of (3S)-N-hydroxy-3-methyl-4-(2-methyloxane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of (3S)-N-hydroxy-3-methyl-4-(2-methyloxane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 122451224) is (3S)-N-hydroxy-3-methyl-4-(2-methyloxane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for (3S)-N-hydroxy-3-methyl-4-(2-methyloxane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for (3S)-N-hydroxy-3-methyl-4-(2-methyloxane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is C[C@H]1COc2cc(C(=O)NO)ccc2CN1C(=O)C1(C)CCCCO1.
What is the InChIKey of (3S)-N-hydroxy-3-methyl-4-(2-methyloxane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is PWHXIUIOACNWQY-RSXQAXDFSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-12-11-24-15-9-13(16(21)19-23)5-6-14(15)10-20(12)17(22)18(2)7-3-4-8-25-18/h5-6,9,12,23H,3-4,7-8,10-11H2,1-2H3,(H,19,21)/t12-,18?/m0/s1.
What are the key properties of (3S)-N-hydroxy-3-methyl-4-(2-methyloxane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
(3S)-N-hydroxy-3-methyl-4-(2-methyloxane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 348.40 g/mol, XLogP of 1.87, 2 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-(2-methyloxane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 122451224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).