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

C18H20N2O3 — CID 122438047

IUPAC(3S)-N-hydroxy-3-methyl-4-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCc1ccccc1N1Cc2ccc(C(=O)NO)cc2OC[C@@H]1C
InChIInChI=1S/C18H20N2O3/c1-12-5-3-4-6-16(12)20-10-15-8-7-14(18(21)19-22)9-17(15)23-11-13(20)2/h3-9,13,22H,10-11H2,1-2H3,(H,19,21)/t13-/m0/s1
InChIKeyPJBJKLBFSMLOCR-ZDUSSCGKSA-N
MW312.37 g/mol
LogP2.90
Rot. Bonds2

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

(3S)-N-hydroxy-3-methyl-4-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 122438047) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is (3S)-N-hydroxy-3-methyl-4-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name(3S)-N-hydroxy-3-methyl-4-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID122438047
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name(3S)-N-hydroxy-3-methyl-4-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCc1ccccc1N1Cc2ccc(C(=O)NO)cc2OC[C@@H]1C
InChIInChI=1S/C18H20N2O3/c1-12-5-3-4-6-16(12)20-10-15-8-7-14(18(21)19-22)9-17(15)23-11-13(20)2/h3-9,13,22H,10-11H2,1-2H3,(H,19,21)/t13-/m0/s1
InChIKeyPJBJKLBFSMLOCR-ZDUSSCGKSA-N
XLogP2.90
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.90
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-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438322
(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
(3R)-N-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 138555737
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
3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437821
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)-8-N-hydroxy-3-methyl-4-N-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide;sulfane
CID 161487776
(3S)-N-hydroxy-3-methyl-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437905
(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-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of (3S)-N-hydroxy-3-methyl-4-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 122438047) is (3S)-N-hydroxy-3-methyl-4-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for (3S)-N-hydroxy-3-methyl-4-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for (3S)-N-hydroxy-3-methyl-4-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is Cc1ccccc1N1Cc2ccc(C(=O)NO)cc2OC[C@@H]1C.
What is the InChIKey of (3S)-N-hydroxy-3-methyl-4-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is PJBJKLBFSMLOCR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-12-5-3-4-6-16(12)20-10-15-8-7-14(18(21)19-22)9-17(15)23-11-13(20)2/h3-9,13,22H,10-11H2,1-2H3,(H,19,21)/t13-/m0/s1.
What are the key properties of (3S)-N-hydroxy-3-methyl-4-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
(3S)-N-hydroxy-3-methyl-4-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 2.90, 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-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 122438047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).