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

C22H26N2O5 — CID 122439482

IUPAC(3S)-N-hydroxy-4-(3-methoxy-3-methylbutanoyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCOC(C)(C)CC(=O)N1Cc2ccc(C(=O)NO)cc2OC[C@@H]1c1ccccc1
InChIInChI=1S/C22H26N2O5/c1-22(2,28-3)12-20(25)24-13-17-10-9-16(21(26)23-27)11-19(17)29-14-18(24)15-7-5-4-6-8-15/h4-11,18,27H,12-14H2,1-3H3,(H,23,26)/t18-/m1/s1
InChIKeyNXICMSXFOGOUAY-GOSISDBHSA-N
MW398.46 g/mol
LogP3.08
Rot. Bonds5

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

(3S)-N-hydroxy-4-(3-methoxy-3-methylbutanoyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 122439482) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is (3S)-N-hydroxy-4-(3-methoxy-3-methylbutanoyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name(3S)-N-hydroxy-4-(3-methoxy-3-methylbutanoyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID122439482
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name(3S)-N-hydroxy-4-(3-methoxy-3-methylbutanoyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCOC(C)(C)CC(=O)N1Cc2ccc(C(=O)NO)cc2OC[C@@H]1c1ccccc1
InChIInChI=1S/C22H26N2O5/c1-22(2,28-3)12-20(25)24-13-17-10-9-16(21(26)23-27)11-19(17)29-14-18(24)15-7-5-4-6-8-15/h4-11,18,27H,12-14H2,1-3H3,(H,23,26)/t18-/m1/s1
InChIKeyNXICMSXFOGOUAY-GOSISDBHSA-N
XLogP3.08
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.08
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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Frequently Asked Questions

What is the IUPAC name of (3S)-N-hydroxy-4-(3-methoxy-3-methylbutanoyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of (3S)-N-hydroxy-4-(3-methoxy-3-methylbutanoyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 122439482) is (3S)-N-hydroxy-4-(3-methoxy-3-methylbutanoyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for (3S)-N-hydroxy-4-(3-methoxy-3-methylbutanoyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for (3S)-N-hydroxy-4-(3-methoxy-3-methylbutanoyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is COC(C)(C)CC(=O)N1Cc2ccc(C(=O)NO)cc2OC[C@@H]1c1ccccc1.
What is the InChIKey of (3S)-N-hydroxy-4-(3-methoxy-3-methylbutanoyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is NXICMSXFOGOUAY-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-22(2,28-3)12-20(25)24-13-17-10-9-16(21(26)23-27)11-19(17)29-14-18(24)15-7-5-4-6-8-15/h4-11,18,27H,12-14H2,1-3H3,(H,23,26)/t18-/m1/s1.
What are the key properties of (3S)-N-hydroxy-4-(3-methoxy-3-methylbutanoyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
(3S)-N-hydroxy-4-(3-methoxy-3-methylbutanoyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-hydroxy-4-(3-methoxy-3-methylbutanoyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 122439482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).