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

C27H28F2N6O4 — CID 146225938

IUPAC5-[(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
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccc(F)cc3F)n2)COc2ccc(CCC(=O)N3CCCC3)cc21
InChIInChI=1S/C27H28F2N6O4/c1-34-21-12-16(5-9-24(36)35-10-2-3-11-35)4-8-22(21)39-15-20(27(34)38)30-26(37)25-31-23(32-33-25)13-17-6-7-18(28)14-19(17)29/h4,6-8,12,14,20H,2-3,5,9-11,13,15H2,1H3,(H,30,37)(H,31,32,33)/t20-/m0/s1
InChIKeyFMVXJKSHWZIRAY-FQEVSTJZSA-N
MW538.56 g/mol
LogP2.38
Rot. Bonds7

About 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

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 (PubChem CID 146225938) has the molecular formula C27H28F2N6O4 and a molecular weight of 538.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID146225938
Molecular FormulaC27H28F2N6O4
Molecular Weight538.56 g/mol
Exact Mass538.21
IUPAC Name5-[(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
SMILESCN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccc(F)cc3F)n2)COc2ccc(CCC(=O)N3CCCC3)cc21
InChIInChI=1S/C27H28F2N6O4/c1-34-21-12-16(5-9-24(36)35-10-2-3-11-35)4-8-22(21)39-15-20(27(34)38)30-26(37)25-31-23(32-33-25)13-17-6-7-18(28)14-19(17)29/h4,6-8,12,14,20H,2-3,5,9-11,13,15H2,1H3,(H,30,37)(H,31,32,33)/t20-/m0/s1
InChIKeyFMVXJKSHWZIRAY-FQEVSTJZSA-N
XLogP2.38
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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5-benzyl-N-[(3S)-4-sulfanylidene-5-(trideuteriomethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccc(F)cc3F)n2)COc2ccc(CCC(=O)N3CCCC3)cc21.
What is the InChIKey of 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?
The InChIKey is FMVXJKSHWZIRAY-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H28F2N6O4/c1-34-21-12-16(5-9-24(36)35-10-2-3-11-35)4-8-22(21)39-15-20(27(34)38)30-26(37)25-31-23(32-33-25)13-17-6-7-18(28)14-19(17)29/h4,6-8,12,14,20H,2-3,5,9-11,13,15H2,1H3,(H,30,37)(H,31,32,33)/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 538.56 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146225938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).