3-benzyl-N-[(3S)-5-methyl-4-oxo-7-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide

C27H28F3N9O3 — CID 172636642

IUPAC3-benzyl-N-[(3S)-5-methyl-4-oxo-7-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)C2=NC(Cc3ccccc3)N=N2)COc2ccc(CN3CCN4NC(C(F)(F)F)=NC4C3)cc21
InChIInChI=1S/C27H28F3N9O3/c1-37-19-11-17(13-38-9-10-39-22(14-38)33-26(36-39)27(28,29)30)7-8-20(19)42-15-18(25(37)41)31-24(40)23-32-21(34-35-23)12-16-5-3-2-4-6-16/h2-8,11,18,21-22H,9-10,12-15H2,1H3,(H,31,40)(H,33,36)/t18-,21?,22?/m0/s1
InChIKeyHDTBZWMHLXADMW-XTWGIRIWSA-N
MW583.58 g/mol
LogP1.88
Rot. Bonds6

About 3-benzyl-N-[(3S)-5-methyl-4-oxo-7-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide

3-benzyl-N-[(3S)-5-methyl-4-oxo-7-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide (PubChem CID 172636642) has the molecular formula C27H28F3N9O3 and a molecular weight of 583.58 g/mol. Its IUPAC name is 3-benzyl-N-[(3S)-5-methyl-4-oxo-7-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[(3S)-5-methyl-4-oxo-7-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide
PubChem CID172636642
Molecular FormulaC27H28F3N9O3
Molecular Weight583.58 g/mol
Exact Mass583.23
IUPAC Name3-benzyl-N-[(3S)-5-methyl-4-oxo-7-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)C2=NC(Cc3ccccc3)N=N2)COc2ccc(CN3CCN4NC(C(F)(F)F)=NC4C3)cc21
InChIInChI=1S/C27H28F3N9O3/c1-37-19-11-17(13-38-9-10-39-22(14-38)33-26(36-39)27(28,29)30)7-8-20(19)42-15-18(25(37)41)31-24(40)23-32-21(34-35-23)12-16-5-3-2-4-6-16/h2-8,11,18,21-22H,9-10,12-15H2,1H3,(H,31,40)(H,33,36)/t18-,21?,22?/m0/s1
InChIKeyHDTBZWMHLXADMW-XTWGIRIWSA-N
XLogP1.88
TPSA126.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.58
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-benzyl-N-[(3S)-5-methyl-4-oxo-7-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[(3S)-5-methyl-4-oxo-7-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-benzyl-N-[(3S)-5-methyl-4-oxo-7-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide (CID 172636642) is 3-benzyl-N-[(3S)-5-methyl-4-oxo-7-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-benzyl-N-[(3S)-5-methyl-4-oxo-7-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-benzyl-N-[(3S)-5-methyl-4-oxo-7-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide is CN1C(=O)[C@@H](NC(=O)C2=NC(Cc3ccccc3)N=N2)COc2ccc(CN3CCN4NC(C(F)(F)F)=NC4C3)cc21.
What is the InChIKey of 3-benzyl-N-[(3S)-5-methyl-4-oxo-7-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide?
The InChIKey is HDTBZWMHLXADMW-XTWGIRIWSA-N. The full InChI is InChI=1S/C27H28F3N9O3/c1-37-19-11-17(13-38-9-10-39-22(14-38)33-26(36-39)27(28,29)30)7-8-20(19)42-15-18(25(37)41)31-24(40)23-32-21(34-35-23)12-16-5-3-2-4-6-16/h2-8,11,18,21-22H,9-10,12-15H2,1H3,(H,31,40)(H,33,36)/t18-,21?,22?/m0/s1.
What are the key properties of 3-benzyl-N-[(3S)-5-methyl-4-oxo-7-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide?
3-benzyl-N-[(3S)-5-methyl-4-oxo-7-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide has a molecular weight of 583.58 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[(3S)-5-methyl-4-oxo-7-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]-3H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 172636642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).