7,7-difluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

C22H19F2N5O3 — CID 134607431

IUPAC7,7-difluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nc3n(n2)C(c2ccccc2)CC3(F)F)COc2ccccc21
InChIInChI=1S/C22H19F2N5O3/c1-28-15-9-5-6-10-17(15)32-12-14(20(28)31)25-19(30)18-26-21-22(23,24)11-16(29(21)27-18)13-7-3-2-4-8-13/h2-10,14,16H,11-12H2,1H3,(H,25,30)/t14-,16?/m0/s1
InChIKeyIZNRUBNARZKXRH-LBAUFKAWSA-N
MW439.42 g/mol
LogP2.52
Rot. Bonds3

About 7,7-difluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole-2-carboxamide

7,7-difluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (PubChem CID 134607431) has the molecular formula C22H19F2N5O3 and a molecular weight of 439.42 g/mol. Its IUPAC name is 7,7-difluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.

Molecular Properties

Compound Name7,7-difluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
PubChem CID134607431
Molecular FormulaC22H19F2N5O3
Molecular Weight439.42 g/mol
Exact Mass439.15
IUPAC Name7,7-difluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nc3n(n2)C(c2ccccc2)CC3(F)F)COc2ccccc21
InChIInChI=1S/C22H19F2N5O3/c1-28-15-9-5-6-10-17(15)32-12-14(20(28)31)25-19(30)18-26-21-22(23,24)11-16(29(21)27-18)13-7-3-2-4-8-13/h2-10,14,16H,11-12H2,1H3,(H,25,30)/t14-,16?/m0/s1
InChIKeyIZNRUBNARZKXRH-LBAUFKAWSA-N
XLogP2.52
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7,7-difluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,7-difluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The IUPAC name of 7,7-difluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole-2-carboxamide (CID 134607431) is 7,7-difluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole-2-carboxamide.
What is the SMILES notation for 7,7-difluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The canonical SMILES for 7,7-difluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2nc3n(n2)C(c2ccccc2)CC3(F)F)COc2ccccc21.
What is the InChIKey of 7,7-difluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
The InChIKey is IZNRUBNARZKXRH-LBAUFKAWSA-N. The full InChI is InChI=1S/C22H19F2N5O3/c1-28-15-9-5-6-10-17(15)32-12-14(20(28)31)25-19(30)18-26-21-22(23,24)11-16(29(21)27-18)13-7-3-2-4-8-13/h2-10,14,16H,11-12H2,1H3,(H,25,30)/t14-,16?/m0/s1.
What are the key properties of 7,7-difluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole-2-carboxamide?
7,7-difluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole-2-carboxamide has a molecular weight of 439.42 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-difluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazole-2-carboxamide is sourced from PubChem (CID 134607431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).