(3S)-N-hydroxy-3-methyl-4-[1-(2-propan-2-yloxan-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C21H32N2O4 — CID 138571096

IUPAC(3S)-N-hydroxy-3-methyl-4-[1-(2-propan-2-yloxan-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCC(C)C1CC(C(C)N2Cc3ccc(C(=O)NO)cc3OC[C@@H]2C)CCO1
InChIInChI=1S/C21H32N2O4/c1-13(2)19-9-16(7-8-26-19)15(4)23-11-18-6-5-17(21(24)22-25)10-20(18)27-12-14(23)3/h5-6,10,13-16,19,25H,7-9,11-12H2,1-4H3,(H,22,24)/t14-,15?,16?,19?/m0/s1
InChIKeyUHKJRNGTNCFGNG-DKWICNMVSA-N
MW376.50 g/mol
LogP3.23
Rot. Bonds4

About (3S)-N-hydroxy-3-methyl-4-[1-(2-propan-2-yloxan-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

(3S)-N-hydroxy-3-methyl-4-[1-(2-propan-2-yloxan-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 138571096) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is (3S)-N-hydroxy-3-methyl-4-[1-(2-propan-2-yloxan-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name(3S)-N-hydroxy-3-methyl-4-[1-(2-propan-2-yloxan-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID138571096
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name(3S)-N-hydroxy-3-methyl-4-[1-(2-propan-2-yloxan-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCC(C)C1CC(C(C)N2Cc3ccc(C(=O)NO)cc3OC[C@@H]2C)CCO1
InChIInChI=1S/C21H32N2O4/c1-13(2)19-9-16(7-8-26-19)15(4)23-11-18-6-5-17(21(24)22-25)10-20(18)27-12-14(23)3/h5-6,10,13-16,19,25H,7-9,11-12H2,1-4H3,(H,22,24)/t14-,15?,16?,19?/m0/s1
InChIKeyUHKJRNGTNCFGNG-DKWICNMVSA-N
XLogP3.23
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.23
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

8-N-hydroxy-4-N,4-N,3-trimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide
CID 122438085
(3S)-4-[1-(4-fluorophenyl)ethyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438217
(3S)-8-(hydroxycarbamoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid
CID 122437823
N-hydroxy-4-methyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438063
4-(cyclopentanecarbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440247
(3S)-N-hydroxy-3-methyl-4-[(3S)-oxolane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440510
4-ethyl-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438286
(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
(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
(3S)-4-(cyclohexylmethyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437799

Frequently Asked Questions

What is the IUPAC name of (3S)-N-hydroxy-3-methyl-4-[1-(2-propan-2-yloxan-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of (3S)-N-hydroxy-3-methyl-4-[1-(2-propan-2-yloxan-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 138571096) is (3S)-N-hydroxy-3-methyl-4-[1-(2-propan-2-yloxan-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for (3S)-N-hydroxy-3-methyl-4-[1-(2-propan-2-yloxan-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for (3S)-N-hydroxy-3-methyl-4-[1-(2-propan-2-yloxan-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is CC(C)C1CC(C(C)N2Cc3ccc(C(=O)NO)cc3OC[C@@H]2C)CCO1.
What is the InChIKey of (3S)-N-hydroxy-3-methyl-4-[1-(2-propan-2-yloxan-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is UHKJRNGTNCFGNG-DKWICNMVSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-13(2)19-9-16(7-8-26-19)15(4)23-11-18-6-5-17(21(24)22-25)10-20(18)27-12-14(23)3/h5-6,10,13-16,19,25H,7-9,11-12H2,1-4H3,(H,22,24)/t14-,15?,16?,19?/m0/s1.
What are the key properties of (3S)-N-hydroxy-3-methyl-4-[1-(2-propan-2-yloxan-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
(3S)-N-hydroxy-3-methyl-4-[1-(2-propan-2-yloxan-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 376.50 g/mol, XLogP of 3.23, 4 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-[1-(2-propan-2-yloxan-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 138571096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).