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

C17H18N2O3 — CID 122438322

IUPAC(3S)-N-hydroxy-3-methyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESC[C@H]1COc2cc(C(=O)NO)ccc2CN1c1ccccc1
InChIInChI=1S/C17H18N2O3/c1-12-11-22-16-9-13(17(20)18-21)7-8-14(16)10-19(12)15-5-3-2-4-6-15/h2-9,12,21H,10-11H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyXLTGUHGNJCHHEQ-LBPRGKRZSA-N
MW298.34 g/mol
LogP2.59
Rot. Bonds2

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

(3S)-N-hydroxy-3-methyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 122438322) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (3S)-N-hydroxy-3-methyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name(3S)-N-hydroxy-3-methyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID122438322
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(3S)-N-hydroxy-3-methyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESC[C@H]1COc2cc(C(=O)NO)ccc2CN1c1ccccc1
InChIInChI=1S/C17H18N2O3/c1-12-11-22-16-9-13(17(20)18-21)7-8-14(16)10-19(12)15-5-3-2-4-6-15/h2-9,12,21H,10-11H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyXLTGUHGNJCHHEQ-LBPRGKRZSA-N
XLogP2.59
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.59
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

(3S)-N-hydroxy-3-methyl-4-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438047
(3R)-N-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 138555737
3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437821
(3S)-N-hydroxy-3-methyl-4-pyridin-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane
CID 161473935
(3S)-8-(hydroxycarbamoyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylic acid
CID 122437823
4-ethyl-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438286
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
N-hydroxy-4-methyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438063
N-hydroxy-4-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 138551125
(3S)-N-hydroxy-4-(3-methoxypropyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438159

Frequently Asked Questions

What is the IUPAC name of (3S)-N-hydroxy-3-methyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of (3S)-N-hydroxy-3-methyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 122438322) is (3S)-N-hydroxy-3-methyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for (3S)-N-hydroxy-3-methyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for (3S)-N-hydroxy-3-methyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is C[C@H]1COc2cc(C(=O)NO)ccc2CN1c1ccccc1.
What is the InChIKey of (3S)-N-hydroxy-3-methyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is XLTGUHGNJCHHEQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12-11-22-16-9-13(17(20)18-21)7-8-14(16)10-19(12)15-5-3-2-4-6-15/h2-9,12,21H,10-11H2,1H3,(H,18,20)/t12-/m0/s1.
What are the key properties of (3S)-N-hydroxy-3-methyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
(3S)-N-hydroxy-3-methyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 298.34 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-hydroxy-3-methyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 122438322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).