2-[(2,5-difluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide

C26H27F2N7O4 — CID 155926668

IUPAC2-[(2,5-difluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nnn(Cc3cc(F)ccc3F)n2)COc2ccc(CCC(=O)N3CCCC3)cc21
InChIInChI=1S/C26H27F2N7O4/c1-33-21-12-16(5-9-23(36)34-10-2-3-11-34)4-8-22(21)39-15-20(26(33)38)29-25(37)24-30-32-35(31-24)14-17-13-18(27)6-7-19(17)28/h4,6-8,12-13,20H,2-3,5,9-11,14-15H2,1H3,(H,29,37)/t20-/m0/s1
InChIKeyUGWVJTNQDWAWLI-FQEVSTJZSA-N
MW539.54 g/mol
LogP1.71
Rot. Bonds7

About 2-[(2,5-difluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide

2-[(2,5-difluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide (PubChem CID 155926668) has the molecular formula C26H27F2N7O4 and a molecular weight of 539.54 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide
PubChem CID155926668
Molecular FormulaC26H27F2N7O4
Molecular Weight539.54 g/mol
Exact Mass539.21
IUPAC Name2-[(2,5-difluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nnn(Cc3cc(F)ccc3F)n2)COc2ccc(CCC(=O)N3CCCC3)cc21
InChIInChI=1S/C26H27F2N7O4/c1-33-21-12-16(5-9-23(36)34-10-2-3-11-34)4-8-22(21)39-15-20(26(33)38)29-25(37)24-30-32-35(31-24)14-17-13-18(27)6-7-19(17)28/h4,6-8,12-13,20H,2-3,5,9-11,14-15H2,1H3,(H,29,37)/t20-/m0/s1
InChIKeyUGWVJTNQDWAWLI-FQEVSTJZSA-N
XLogP1.71
TPSA122.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.54
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(2,5-difluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
CID 118557139
2-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide
CID 118557362
US11072607, Example #25
CID 134607431
US11072607, Example #42
CID 134607439
US11072607, Example #30
CID 134607454
US11072607, Example #32
CID 134607466
US11072607, Example #28
CID 134607467
US11072607, Example #35
CID 134607491
5-[(2,4-difluorophenyl)methyl]-N-[(3S)-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 146225938
5-[(2,4-difluorophenyl)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 146225940
3-[(3S)-3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid
CID 146226045
3-[3-[[1-[(2-Fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid
CID 146226047

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide (CID 155926668) is 2-[(2,5-difluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide is CN1C(=O)[C@@H](NC(=O)c2nnn(Cc3cc(F)ccc3F)n2)COc2ccc(CCC(=O)N3CCCC3)cc21.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide?
The InChIKey is UGWVJTNQDWAWLI-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27F2N7O4/c1-33-21-12-16(5-9-23(36)34-10-2-3-11-34)4-8-22(21)39-15-20(26(33)38)29-25(37)24-30-32-35(31-24)14-17-13-18(27)6-7-19(17)28/h4,6-8,12-13,20H,2-3,5,9-11,14-15H2,1H3,(H,29,37)/t20-/m0/s1.
What are the key properties of 2-[(2,5-difluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide?
2-[(2,5-difluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide has a molecular weight of 539.54 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-7-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]tetrazole-5-carboxamide is sourced from PubChem (CID 155926668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).