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

C25H25N5O5 — CID 172710494

IUPACN-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-methylpyrazol-4-yl)oxypyridine-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cc(Oc3cnn(C)c3)ccn2)COc2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/C25H25N5O5/c1-25(2,33)9-7-16-5-6-22-21(11-16)30(4)24(32)20(15-34-22)28-23(31)19-12-17(8-10-26-19)35-18-13-27-29(3)14-18/h5-6,8,10-14,20,33H,15H2,1-4H3,(H,28,31)/t20-/m0/s1
InChIKeyFEKBXJNPFTXPSA-FQEVSTJZSA-N
MW475.51 g/mol
LogP1.88
Rot. Bonds4

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

N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-methylpyrazol-4-yl)oxypyridine-2-carboxamide (PubChem CID 172710494) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-methylpyrazol-4-yl)oxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-methylpyrazol-4-yl)oxypyridine-2-carboxamide
PubChem CID172710494
Molecular FormulaC25H25N5O5
Molecular Weight475.51 g/mol
Exact Mass475.19
IUPAC NameN-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-methylpyrazol-4-yl)oxypyridine-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cc(Oc3cnn(C)c3)ccn2)COc2ccc(C#CC(C)(C)O)cc21
InChIInChI=1S/C25H25N5O5/c1-25(2,33)9-7-16-5-6-22-21(11-16)30(4)24(32)20(15-34-22)28-23(31)19-12-17(8-10-26-19)35-18-13-27-29(3)14-18/h5-6,8,10-14,20,33H,15H2,1-4H3,(H,28,31)/t20-/m0/s1
InChIKeyFEKBXJNPFTXPSA-FQEVSTJZSA-N
XLogP1.88
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-methylpyrazol-4-yl)oxypyridine-2-carboxamide?
The IUPAC name of N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-methylpyrazol-4-yl)oxypyridine-2-carboxamide (CID 172710494) is N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-methylpyrazol-4-yl)oxypyridine-2-carboxamide.
What is the SMILES notation for N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-methylpyrazol-4-yl)oxypyridine-2-carboxamide?
The canonical SMILES for N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-methylpyrazol-4-yl)oxypyridine-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2cc(Oc3cnn(C)c3)ccn2)COc2ccc(C#CC(C)(C)O)cc21.
What is the InChIKey of N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-methylpyrazol-4-yl)oxypyridine-2-carboxamide?
The InChIKey is FEKBXJNPFTXPSA-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25N5O5/c1-25(2,33)9-7-16-5-6-22-21(11-16)30(4)24(32)20(15-34-22)28-23(31)19-12-17(8-10-26-19)35-18-13-27-29(3)14-18/h5-6,8,10-14,20,33H,15H2,1-4H3,(H,28,31)/t20-/m0/s1.
What are the key properties of N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-methylpyrazol-4-yl)oxypyridine-2-carboxamide?
N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-methylpyrazol-4-yl)oxypyridine-2-carboxamide has a molecular weight of 475.51 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-(1-methylpyrazol-4-yl)oxypyridine-2-carboxamide is sourced from PubChem (CID 172710494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).