(5R)-4-(1,3-dimethylcyclobutanecarbonyl)-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide

C18H24N2O4 — CID 122486092

IUPAC(5R)-4-(1,3-dimethylcyclobutanecarbonyl)-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
SMILESCC1CC(C)(C(=O)N2CCOc3ccc(C(=O)NO)cc3[C@H]2C)C1
InChIInChI=1S/C18H24N2O4/c1-11-9-18(3,10-11)17(22)20-6-7-24-15-5-4-13(16(21)19-23)8-14(15)12(20)2/h4-5,8,11-12,23H,6-7,9-10H2,1-3H3,(H,19,21)/t11?,12-,18?/m1/s1
InChIKeyOPTWVRONAWNFGH-BJCXPLBRSA-N
MW332.40 g/mol
LogP2.52
Rot. Bonds2

About (5R)-4-(1,3-dimethylcyclobutanecarbonyl)-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide

(5R)-4-(1,3-dimethylcyclobutanecarbonyl)-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide (PubChem CID 122486092) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (5R)-4-(1,3-dimethylcyclobutanecarbonyl)-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide.

Molecular Properties

Compound Name(5R)-4-(1,3-dimethylcyclobutanecarbonyl)-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
PubChem CID122486092
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(5R)-4-(1,3-dimethylcyclobutanecarbonyl)-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
SMILESCC1CC(C)(C(=O)N2CCOc3ccc(C(=O)NO)cc3[C@H]2C)C1
InChIInChI=1S/C18H24N2O4/c1-11-9-18(3,10-11)17(22)20-6-7-24-15-5-4-13(16(21)19-23)8-14(15)12(20)2/h4-5,8,11-12,23H,6-7,9-10H2,1-3H3,(H,19,21)/t11?,12-,18?/m1/s1
InChIKeyOPTWVRONAWNFGH-BJCXPLBRSA-N
XLogP2.52
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-methyl-4-(1-methylcyclobutanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxylic acid
CID 122440541
N-hydroxy-4-[3-(methoxymethyl)oxetane-3-carbonyl]-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440217
N-hydroxy-5-methyl-4-(thiane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 149378727
N-hydroxy-5-methyl-4-[(3R)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 140732956
4-formyl-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 138577946
(5S)-N-hydroxy-5-methyl-4-[(3R)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440468
4-(2-cyclopropylacetyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440141
4-(2,6-dimethylbenzoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440211
4-benzoyl-N-hydroxy-2,3,5,6-tetrahydro-1,4-benzoxazocine-9-carboxamide
CID 122439239
4-(4,4-difluorocyclohexanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440115
(3S)-4-[(4R)-2,2-dimethyloxane-4-carbonyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440523
ethyl 5-methyl-4-[(3R)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;ethyl 5-methyl-4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;ethyl 5-methyl-4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;ethyl 5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;N-hydroxy-5-methyl-4-[(3R)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;N-hydroxy-5-methyl-4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methane
CID 157304252

Frequently Asked Questions

What is the IUPAC name of (5R)-4-(1,3-dimethylcyclobutanecarbonyl)-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The IUPAC name of (5R)-4-(1,3-dimethylcyclobutanecarbonyl)-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide (CID 122486092) is (5R)-4-(1,3-dimethylcyclobutanecarbonyl)-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide.
What is the SMILES notation for (5R)-4-(1,3-dimethylcyclobutanecarbonyl)-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The canonical SMILES for (5R)-4-(1,3-dimethylcyclobutanecarbonyl)-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide is CC1CC(C)(C(=O)N2CCOc3ccc(C(=O)NO)cc3[C@H]2C)C1.
What is the InChIKey of (5R)-4-(1,3-dimethylcyclobutanecarbonyl)-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
The InChIKey is OPTWVRONAWNFGH-BJCXPLBRSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-11-9-18(3,10-11)17(22)20-6-7-24-15-5-4-13(16(21)19-23)8-14(15)12(20)2/h4-5,8,11-12,23H,6-7,9-10H2,1-3H3,(H,19,21)/t11?,12-,18?/m1/s1.
What are the key properties of (5R)-4-(1,3-dimethylcyclobutanecarbonyl)-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide?
(5R)-4-(1,3-dimethylcyclobutanecarbonyl)-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide has a molecular weight of 332.40 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-(1,3-dimethylcyclobutanecarbonyl)-N-hydroxy-5-methyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide is sourced from PubChem (CID 122486092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).