5-[(2-fluorophenyl)methyl]-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-[1,3]oxazolo[5,4-h][1,5]benzoxazepin-7-yl]-1H-1,2,4-triazole-3-carboxamide;methane

C22H21FN6O4 — CID 160817541

IUPAC5-[(2-fluorophenyl)methyl]-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-[1,3]oxazolo[5,4-h][1,5]benzoxazepin-7-yl]-1H-1,2,4-triazole-3-carboxamide;methane
SMILESC.CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3F)n2)COc2cc3ncoc3cc21
InChIInChI=1S/C21H17FN6O4.CH4/c1-28-15-8-16-13(23-10-32-16)7-17(15)31-9-14(21(28)30)24-20(29)19-25-18(26-27-19)6-11-4-2-3-5-12(11)22;/h2-5,7-8,10,14H,6,9H2,1H3,(H,24,29)(H,25,26,27);1H4/t14-;/m0./s1
InChIKeySFCFPMMFYFBBBB-UQKRIMTDSA-N
MW452.45 g/mol
LogP2.47
Rot. Bonds4

About 5-[(2-fluorophenyl)methyl]-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-[1,3]oxazolo[5,4-h][1,5]benzoxazepin-7-yl]-1H-1,2,4-triazole-3-carboxamide;methane

5-[(2-fluorophenyl)methyl]-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-[1,3]oxazolo[5,4-h][1,5]benzoxazepin-7-yl]-1H-1,2,4-triazole-3-carboxamide;methane (PubChem CID 160817541) has the molecular formula C22H21FN6O4 and a molecular weight of 452.45 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl]-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-[1,3]oxazolo[5,4-h][1,5]benzoxazepin-7-yl]-1H-1,2,4-triazole-3-carboxamide;methane.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methyl]-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-[1,3]oxazolo[5,4-h][1,5]benzoxazepin-7-yl]-1H-1,2,4-triazole-3-carboxamide;methane
PubChem CID160817541
Molecular FormulaC22H21FN6O4
Molecular Weight452.45 g/mol
Exact Mass452.16
IUPAC Name5-[(2-fluorophenyl)methyl]-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-[1,3]oxazolo[5,4-h][1,5]benzoxazepin-7-yl]-1H-1,2,4-triazole-3-carboxamide;methane
SMILESC.CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3F)n2)COc2cc3ncoc3cc21
InChIInChI=1S/C21H17FN6O4.CH4/c1-28-15-8-16-13(23-10-32-16)7-17(15)31-9-14(21(28)30)24-20(29)19-25-18(26-27-19)6-11-4-2-3-5-12(11)22;/h2-5,7-8,10,14H,6,9H2,1H3,(H,24,29)(H,25,26,27);1H4/t14-;/m0./s1
InChIKeySFCFPMMFYFBBBB-UQKRIMTDSA-N
XLogP2.47
TPSA126.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2-fluorophenyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146226038
5-[(2-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(3-methylbut-1-ynyl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 166786235
5-[(2-fluorophenyl)methyl]-N-[7-(3-hydroxy-3-methylbut-1-ynyl)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 166773056
5-benzyl-N-(8-cyclopropyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 118557479
5-benzyl-N-[(3S)-7-(3-hydroxypropyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146225875
5-benzyl-N-[(3S)-5-methyl-4-oxo-8-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 155678118
5-[(2-fluoro-4-methylphenyl)methyl]-N-[5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 158770058
5-benzyl-N-[(3S)-7-(4-hydroxybutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146225850
5-benzyl-N-[(3S)-5-methyl-7-[3-(methylamino)prop-1-ynyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 166874254
N-[7-(4-cyclopropyl-3-oxobutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(2-fluoro-4-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 158591293
5-benzyl-N-[7-(3-hydroxy-3-methylbutyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146226050
5-benzyl-N-[(3R)-7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 153276717

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methyl]-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-[1,3]oxazolo[5,4-h][1,5]benzoxazepin-7-yl]-1H-1,2,4-triazole-3-carboxamide;methane?
The IUPAC name of 5-[(2-fluorophenyl)methyl]-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-[1,3]oxazolo[5,4-h][1,5]benzoxazepin-7-yl]-1H-1,2,4-triazole-3-carboxamide;methane (CID 160817541) is 5-[(2-fluorophenyl)methyl]-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-[1,3]oxazolo[5,4-h][1,5]benzoxazepin-7-yl]-1H-1,2,4-triazole-3-carboxamide;methane.
What is the SMILES notation for 5-[(2-fluorophenyl)methyl]-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-[1,3]oxazolo[5,4-h][1,5]benzoxazepin-7-yl]-1H-1,2,4-triazole-3-carboxamide;methane?
The canonical SMILES for 5-[(2-fluorophenyl)methyl]-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-[1,3]oxazolo[5,4-h][1,5]benzoxazepin-7-yl]-1H-1,2,4-triazole-3-carboxamide;methane is C.CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3F)n2)COc2cc3ncoc3cc21.
What is the InChIKey of 5-[(2-fluorophenyl)methyl]-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-[1,3]oxazolo[5,4-h][1,5]benzoxazepin-7-yl]-1H-1,2,4-triazole-3-carboxamide;methane?
The InChIKey is SFCFPMMFYFBBBB-UQKRIMTDSA-N. The full InChI is InChI=1S/C21H17FN6O4.CH4/c1-28-15-8-16-13(23-10-32-16)7-17(15)31-9-14(21(28)30)24-20(29)19-25-18(26-27-19)6-11-4-2-3-5-12(11)22;/h2-5,7-8,10,14H,6,9H2,1H3,(H,24,29)(H,25,26,27);1H4/t14-;/m0./s1.
What are the key properties of 5-[(2-fluorophenyl)methyl]-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-[1,3]oxazolo[5,4-h][1,5]benzoxazepin-7-yl]-1H-1,2,4-triazole-3-carboxamide;methane?
5-[(2-fluorophenyl)methyl]-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-[1,3]oxazolo[5,4-h][1,5]benzoxazepin-7-yl]-1H-1,2,4-triazole-3-carboxamide;methane has a molecular weight of 452.45 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methyl]-N-[(7S)-9-methyl-8-oxo-6,7-dihydro-[1,3]oxazolo[5,4-h][1,5]benzoxazepin-7-yl]-1H-1,2,4-triazole-3-carboxamide;methane is sourced from PubChem (CID 160817541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).