N-hydroxy-4-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C20H24N2O4 — CID 138551125

IUPACN-hydroxy-4-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCOc1ccc(N2Cc3ccc(C(=O)NO)cc3OCC2C(C)C)cc1
InChIInChI=1S/C20H24N2O4/c1-13(2)18-12-26-19-10-14(20(23)21-24)4-5-15(19)11-22(18)16-6-8-17(25-3)9-7-16/h4-10,13,18,24H,11-12H2,1-3H3,(H,21,23)
InChIKeyVDLLTDBKZRSLBP-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.24
Rot. Bonds4

About N-hydroxy-4-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

N-hydroxy-4-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 138551125) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is N-hydroxy-4-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID138551125
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC NameN-hydroxy-4-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCOc1ccc(N2Cc3ccc(C(=O)NO)cc3OCC2C(C)C)cc1
InChIInChI=1S/C20H24N2O4/c1-13(2)18-12-26-19-10-14(20(23)21-24)4-5-15(19)11-22(18)16-6-8-17(25-3)9-7-16/h4-10,13,18,24H,11-12H2,1-3H3,(H,21,23)
InChIKeyVDLLTDBKZRSLBP-UHFFFAOYSA-N
XLogP3.24
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of N-hydroxy-4-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 138551125) is N-hydroxy-4-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for N-hydroxy-4-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for N-hydroxy-4-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is COc1ccc(N2Cc3ccc(C(=O)NO)cc3OCC2C(C)C)cc1.
What is the InChIKey of N-hydroxy-4-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is VDLLTDBKZRSLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-13(2)18-12-26-19-10-14(20(23)21-24)4-5-15(19)11-22(18)16-6-8-17(25-3)9-7-16/h4-10,13,18,24H,11-12H2,1-3H3,(H,21,23).
What are the key properties of N-hydroxy-4-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
N-hydroxy-4-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 356.42 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 138551125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).