5-(3-hydroxy-3-methylbut-1-ynyl)-N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]furan-2-carboxamide

C27H28N2O4 — CID 42364220

IUPAC5-(3-hydroxy-3-methylbut-1-ynyl)-N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]furan-2-carboxamide
SMILESCC(C)(O)C#Cc1ccc(C(=O)NCCN2Cc3ccccc3O[C@@H](c3ccccc3)C2)o1
InChIInChI=1S/C27H28N2O4/c1-27(2,31)15-14-22-12-13-24(32-22)26(30)28-16-17-29-18-21-10-6-7-11-23(21)33-25(19-29)20-8-4-3-5-9-20/h3-13,25,31H,16-19H2,1-2H3,(H,28,30)/t25-/m1/s1
InChIKeyACBIRMGVYNRQAS-RUZDIDTESA-N
MW444.53 g/mol
LogP3.77
Rot. Bonds5

About 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]furan-2-carboxamide

5-(3-hydroxy-3-methylbut-1-ynyl)-N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]furan-2-carboxamide (PubChem CID 42364220) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(3-hydroxy-3-methylbut-1-ynyl)-N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]furan-2-carboxamide
PubChem CID42364220
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name5-(3-hydroxy-3-methylbut-1-ynyl)-N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]furan-2-carboxamide
SMILESCC(C)(O)C#Cc1ccc(C(=O)NCCN2Cc3ccccc3O[C@@H](c3ccccc3)C2)o1
InChIInChI=1S/C27H28N2O4/c1-27(2,31)15-14-22-12-13-24(32-22)26(30)28-16-17-29-18-21-10-6-7-11-23(21)33-25(19-29)20-8-4-3-5-9-20/h3-13,25,31H,16-19H2,1-2H3,(H,28,30)/t25-/m1/s1
InChIKeyACBIRMGVYNRQAS-RUZDIDTESA-N
XLogP3.77
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]furan-2-carboxamide?
The IUPAC name of 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]furan-2-carboxamide (CID 42364220) is 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]furan-2-carboxamide?
The canonical SMILES for 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]furan-2-carboxamide is CC(C)(O)C#Cc1ccc(C(=O)NCCN2Cc3ccccc3O[C@@H](c3ccccc3)C2)o1.
What is the InChIKey of 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]furan-2-carboxamide?
The InChIKey is ACBIRMGVYNRQAS-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28N2O4/c1-27(2,31)15-14-22-12-13-24(32-22)26(30)28-16-17-29-18-21-10-6-7-11-23(21)33-25(19-29)20-8-4-3-5-9-20/h3-13,25,31H,16-19H2,1-2H3,(H,28,30)/t25-/m1/s1.
What are the key properties of 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]furan-2-carboxamide?
5-(3-hydroxy-3-methylbut-1-ynyl)-N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]furan-2-carboxamide has a molecular weight of 444.53 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[2-[(2S)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 42364220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).