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

C15H22N2O4 — CID 122438159

IUPAC(3S)-N-hydroxy-4-(3-methoxypropyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCOCCCN1Cc2ccc(C(=O)NO)cc2OC[C@@H]1C
InChIInChI=1S/C15H22N2O4/c1-11-10-21-14-8-12(15(18)16-19)4-5-13(14)9-17(11)6-3-7-20-2/h4-5,8,11,19H,3,6-7,9-10H2,1-2H3,(H,16,18)/t11-/m0/s1
InChIKeyJTEUFXCXLNDTOE-NSHDSACASA-N
MW294.35 g/mol
LogP1.42
Rot. Bonds5

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

(3S)-N-hydroxy-4-(3-methoxypropyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 122438159) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (3S)-N-hydroxy-4-(3-methoxypropyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name(3S)-N-hydroxy-4-(3-methoxypropyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID122438159
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(3S)-N-hydroxy-4-(3-methoxypropyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCOCCCN1Cc2ccc(C(=O)NO)cc2OC[C@@H]1C
InChIInChI=1S/C15H22N2O4/c1-11-10-21-14-8-12(15(18)16-19)4-5-13(14)9-17(11)6-3-7-20-2/h4-5,8,11,19H,3,6-7,9-10H2,1-2H3,(H,16,18)/t11-/m0/s1
InChIKeyJTEUFXCXLNDTOE-NSHDSACASA-N
XLogP1.42
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
(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
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-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438322
(3S)-N-hydroxy-3-methyl-4-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438047
4-(azetidine-1-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438186
4-(cyclopentanecarbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440247
N-hydroxy-4-methyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438063
(3S)-N-hydroxy-3-methyl-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437905
(3S)-N-hydroxy-3-methyl-4-[(3S)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440510

Frequently Asked Questions

What is the IUPAC name of (3S)-N-hydroxy-4-(3-methoxypropyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of (3S)-N-hydroxy-4-(3-methoxypropyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 122438159) is (3S)-N-hydroxy-4-(3-methoxypropyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for (3S)-N-hydroxy-4-(3-methoxypropyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for (3S)-N-hydroxy-4-(3-methoxypropyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is COCCCN1Cc2ccc(C(=O)NO)cc2OC[C@@H]1C.
What is the InChIKey of (3S)-N-hydroxy-4-(3-methoxypropyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is JTEUFXCXLNDTOE-NSHDSACASA-N. The full InChI is InChI=1S/C15H22N2O4/c1-11-10-21-14-8-12(15(18)16-19)4-5-13(14)9-17(11)6-3-7-20-2/h4-5,8,11,19H,3,6-7,9-10H2,1-2H3,(H,16,18)/t11-/m0/s1.
What are the key properties of (3S)-N-hydroxy-4-(3-methoxypropyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
(3S)-N-hydroxy-4-(3-methoxypropyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 294.35 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-hydroxy-4-(3-methoxypropyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 122438159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).