4-[(2-fluoro-3-pyridinyl)oxy]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide

C26H23FN4O5 — CID 172786876

IUPAC4-[(2-fluoro-3-pyridinyl)oxy]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cc(Oc3cccnc3F)ccn2)COc2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/C26H23FN4O5/c1-26(2,34)10-8-16-6-7-21-20(13-16)31(3)25(33)19(15-35-21)30-24(32)18-14-17(9-12-28-18)36-22-5-4-11-29-23(22)27/h4-7,9,11-14,19,34H,15H2,1-3H3,(H,30,32)/t19-/m0/s1
InChIKeyPADYPCDXROOZBI-IBGZPJMESA-N
MW490.49 g/mol
LogP2.68
Rot. Bonds4

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

4-[(2-fluoro-3-pyridinyl)oxy]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide (PubChem CID 172786876) has the molecular formula C26H23FN4O5 and a molecular weight of 490.49 g/mol. Its IUPAC name is 4-[(2-fluoro-3-pyridinyl)oxy]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[(2-fluoro-3-pyridinyl)oxy]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide
PubChem CID172786876
Molecular FormulaC26H23FN4O5
Molecular Weight490.49 g/mol
Exact Mass490.17
IUPAC Name4-[(2-fluoro-3-pyridinyl)oxy]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cc(Oc3cccnc3F)ccn2)COc2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/C26H23FN4O5/c1-26(2,34)10-8-16-6-7-21-20(13-16)31(3)25(33)19(15-35-21)30-24(32)18-14-17(9-12-28-18)36-22-5-4-11-29-23(22)27/h4-7,9,11-14,19,34H,15H2,1-3H3,(H,30,32)/t19-/m0/s1
InChIKeyPADYPCDXROOZBI-IBGZPJMESA-N
XLogP2.68
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-3-pyridinyl)oxy]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide?
The IUPAC name of 4-[(2-fluoro-3-pyridinyl)oxy]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide (CID 172786876) is 4-[(2-fluoro-3-pyridinyl)oxy]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[(2-fluoro-3-pyridinyl)oxy]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 4-[(2-fluoro-3-pyridinyl)oxy]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2cc(Oc3cccnc3F)ccn2)COc2ccc(C#CC(C)(C)O)cc21.
What is the InChIKey of 4-[(2-fluoro-3-pyridinyl)oxy]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide?
The InChIKey is PADYPCDXROOZBI-IBGZPJMESA-N. The full InChI is InChI=1S/C26H23FN4O5/c1-26(2,34)10-8-16-6-7-21-20(13-16)31(3)25(33)19(15-35-21)30-24(32)18-14-17(9-12-28-18)36-22-5-4-11-29-23(22)27/h4-7,9,11-14,19,34H,15H2,1-3H3,(H,30,32)/t19-/m0/s1.
What are the key properties of 4-[(2-fluoro-3-pyridinyl)oxy]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide?
4-[(2-fluoro-3-pyridinyl)oxy]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide has a molecular weight of 490.49 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-3-pyridinyl)oxy]-N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 172786876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).