1-benzyl-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide

C26H26N4O4 — CID 146226061

IUPAC1-benzyl-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ccn(Cc3ccccc3)n2)COc2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/C26H26N4O4/c1-26(2,33)13-11-18-9-10-23-22(15-18)29(3)25(32)21(17-34-23)27-24(31)20-12-14-30(28-20)16-19-7-5-4-6-8-19/h4-10,12,14-15,21,33H,16-17H2,1-3H3,(H,27,31)/t21-/m0/s1
InChIKeyFHGVKOISIPVSNG-NRFANRHFSA-N
MW458.52 g/mol
LogP2.21
Rot. Bonds4

About 1-benzyl-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide

1-benzyl-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide (PubChem CID 146226061) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 1-benzyl-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
PubChem CID146226061
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name1-benzyl-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ccn(Cc3ccccc3)n2)COc2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/C26H26N4O4/c1-26(2,33)13-11-18-9-10-23-22(15-18)29(3)25(32)21(17-34-23)27-24(31)20-12-14-30(28-20)16-19-7-5-4-6-8-19/h4-10,12,14-15,21,33H,16-17H2,1-3H3,(H,27,31)/t21-/m0/s1
InChIKeyFHGVKOISIPVSNG-NRFANRHFSA-N
XLogP2.21
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-benzyl-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide (CID 146226061) is 1-benzyl-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2ccn(Cc3ccccc3)n2)COc2ccc(C#CC(C)(C)O)cc21.
What is the InChIKey of 1-benzyl-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide?
The InChIKey is FHGVKOISIPVSNG-NRFANRHFSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-26(2,33)13-11-18-9-10-23-22(15-18)29(3)25(32)21(17-34-23)27-24(31)20-12-14-30(28-20)16-19-7-5-4-6-8-19/h4-10,12,14-15,21,33H,16-17H2,1-3H3,(H,27,31)/t21-/m0/s1.
What are the key properties of 1-benzyl-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide?
1-benzyl-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 146226061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).