5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1,4-oxazepan-4-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C25H27FN6O4 — CID 146225724

IUPAC5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1,4-oxazepan-4-yl)-4-oxo-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)cc3)n2)COc2ccc(N3CCCOCC3)cc21
InChIInChI=1S/C25H27FN6O4/c1-31-20-14-18(32-9-2-11-35-12-10-32)7-8-21(20)36-15-19(25(31)34)27-24(33)23-28-22(29-30-23)13-16-3-5-17(26)6-4-16/h3-8,14,19H,2,9-13,15H2,1H3,(H,27,33)(H,28,29,30)/t19-/m0/s1
InChIKeyDAMNVMNTOWGZMZ-IBGZPJMESA-N
MW494.53 g/mol
LogP1.92
Rot. Bonds5

About 5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1,4-oxazepan-4-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1,4-oxazepan-4-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 146225724) has the molecular formula C25H27FN6O4 and a molecular weight of 494.53 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1,4-oxazepan-4-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1,4-oxazepan-4-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID146225724
Molecular FormulaC25H27FN6O4
Molecular Weight494.53 g/mol
Exact Mass494.21
IUPAC Name5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1,4-oxazepan-4-yl)-4-oxo-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)cc3)n2)COc2ccc(N3CCCOCC3)cc21
InChIInChI=1S/C25H27FN6O4/c1-31-20-14-18(32-9-2-11-35-12-10-32)7-8-21(20)36-15-19(25(31)34)27-24(33)23-28-22(29-30-23)13-16-3-5-17(26)6-4-16/h3-8,14,19H,2,9-13,15H2,1H3,(H,27,33)(H,28,29,30)/t19-/m0/s1
InChIKeyDAMNVMNTOWGZMZ-IBGZPJMESA-N
XLogP1.92
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1,4-oxazepan-4-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1,4-oxazepan-4-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 146225724) is 5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1,4-oxazepan-4-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1,4-oxazepan-4-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1,4-oxazepan-4-yl)-4-oxo-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)cc3)n2)COc2ccc(N3CCCOCC3)cc21.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1,4-oxazepan-4-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is DAMNVMNTOWGZMZ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27FN6O4/c1-31-20-14-18(32-9-2-11-35-12-10-32)7-8-21(20)36-15-19(25(31)34)27-24(33)23-28-22(29-30-23)13-16-3-5-17(26)6-4-16/h3-8,14,19H,2,9-13,15H2,1H3,(H,27,33)(H,28,29,30)/t19-/m0/s1.
What are the key properties of 5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1,4-oxazepan-4-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1,4-oxazepan-4-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 494.53 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-7-(1,4-oxazepan-4-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 146225724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).