N-[(3S)-7-ethynyl-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-methylphenyl)methyl]pyrazole-3-carboxamide

C23H20FN5O3 — CID 170034759

IUPACN-[(3S)-7-ethynyl-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-methylphenyl)methyl]pyrazole-3-carboxamide
SMILESC#Cc1ccc2c(n1)N(C)C(=O)[C@@H](NC(=O)c1nn(Cc3ccc(C)cc3)cc1F)CO2
InChIInChI=1S/C23H20FN5O3/c1-4-16-9-10-19-21(25-16)28(3)23(31)18(13-32-19)26-22(30)20-17(24)12-29(27-20)11-15-7-5-14(2)6-8-15/h1,5-10,12,18H,11,13H2,2-3H3,(H,26,30)/t18-/m0/s1
InChIKeyJCXXHNBIHPEIAZ-SFHVURJKSA-N
MW433.44 g/mol
LogP1.91
Rot. Bonds4

About N-[(3S)-7-ethynyl-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-methylphenyl)methyl]pyrazole-3-carboxamide

N-[(3S)-7-ethynyl-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-methylphenyl)methyl]pyrazole-3-carboxamide (PubChem CID 170034759) has the molecular formula C23H20FN5O3 and a molecular weight of 433.44 g/mol. Its IUPAC name is N-[(3S)-7-ethynyl-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-methylphenyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-7-ethynyl-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-methylphenyl)methyl]pyrazole-3-carboxamide
PubChem CID170034759
Molecular FormulaC23H20FN5O3
Molecular Weight433.44 g/mol
Exact Mass433.16
IUPAC NameN-[(3S)-7-ethynyl-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-methylphenyl)methyl]pyrazole-3-carboxamide
SMILESC#Cc1ccc2c(n1)N(C)C(=O)[C@@H](NC(=O)c1nn(Cc3ccc(C)cc3)cc1F)CO2
InChIInChI=1S/C23H20FN5O3/c1-4-16-9-10-19-21(25-16)28(3)23(31)18(13-32-19)26-22(30)20-17(24)12-29(27-20)11-15-7-5-14(2)6-8-15/h1,5-10,12,18H,11,13H2,2-3H3,(H,26,30)/t18-/m0/s1
InChIKeyJCXXHNBIHPEIAZ-SFHVURJKSA-N
XLogP1.91
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 51.91
H-Bond Donors ≤ 51
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 N-[(3S)-7-ethynyl-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-methylphenyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-7-ethynyl-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-methylphenyl)methyl]pyrazole-3-carboxamide (CID 170034759) is N-[(3S)-7-ethynyl-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-methylphenyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-7-ethynyl-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-methylphenyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-7-ethynyl-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-methylphenyl)methyl]pyrazole-3-carboxamide is C#Cc1ccc2c(n1)N(C)C(=O)[C@@H](NC(=O)c1nn(Cc3ccc(C)cc3)cc1F)CO2.
What is the InChIKey of N-[(3S)-7-ethynyl-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-methylphenyl)methyl]pyrazole-3-carboxamide?
The InChIKey is JCXXHNBIHPEIAZ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20FN5O3/c1-4-16-9-10-19-21(25-16)28(3)23(31)18(13-32-19)26-22(30)20-17(24)12-29(27-20)11-15-7-5-14(2)6-8-15/h1,5-10,12,18H,11,13H2,2-3H3,(H,26,30)/t18-/m0/s1.
What are the key properties of N-[(3S)-7-ethynyl-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-methylphenyl)methyl]pyrazole-3-carboxamide?
N-[(3S)-7-ethynyl-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-methylphenyl)methyl]pyrazole-3-carboxamide has a molecular weight of 433.44 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-7-ethynyl-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-methylphenyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 170034759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).