1-[(4-fluorophenyl)methyl]-5-[(3S)-5-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide

C25H25FN6O4 — CID 153276730

IUPAC1-[(4-fluorophenyl)methyl]-5-[(3S)-5-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](c2nc(C(N)=O)nn2Cc2ccc(F)cc2)COc2ccc(N3C[C@@H]4C[C@H]3CO4)cc21
InChIInChI=1S/C25H25FN6O4/c1-30-20-9-16(31-11-18-8-17(31)12-35-18)6-7-21(20)36-13-19(25(30)34)24-28-23(22(27)33)29-32(24)10-14-2-4-15(26)5-3-14/h2-7,9,17-19H,8,10-13H2,1H3,(H2,27,33)/t17-,18-,19+/m0/s1
InChIKeyHQCHPVIWMJCAFN-GBESFXJTSA-N
MW492.51 g/mol
LogP1.68
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-5-[(3S)-5-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide

1-[(4-fluorophenyl)methyl]-5-[(3S)-5-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 153276730) has the molecular formula C25H25FN6O4 and a molecular weight of 492.51 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-[(3S)-5-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-5-[(3S)-5-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID153276730
Molecular FormulaC25H25FN6O4
Molecular Weight492.51 g/mol
Exact Mass492.19
IUPAC Name1-[(4-fluorophenyl)methyl]-5-[(3S)-5-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](c2nc(C(N)=O)nn2Cc2ccc(F)cc2)COc2ccc(N3C[C@@H]4C[C@H]3CO4)cc21
InChIInChI=1S/C25H25FN6O4/c1-30-20-9-16(31-11-18-8-17(31)12-35-18)6-7-21(20)36-13-19(25(30)34)24-28-23(22(27)33)29-32(24)10-14-2-4-15(26)5-3-14/h2-7,9,17-19H,8,10-13H2,1H3,(H2,27,33)/t17-,18-,19+/m0/s1
InChIKeyHQCHPVIWMJCAFN-GBESFXJTSA-N
XLogP1.68
TPSA115.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(4-fluorophenyl)methyl]-5-[(3S)-5-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

5-benzyl-N-[(3R)-5-methyl-7-(1,4-oxazepan-4-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;5-benzyl-N-[5-methyl-7-(1,4-oxazepan-4-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide;1-[(4-fluorophenyl)methyl]-N-[(3R)-5-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-[(4-fluorophenyl)methyl]-N-[5-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-[(4-fluorophenyl)methyl]-N-[(3R)-5-methyl-7-(1,4-oxazepan-4-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide;1-[(4-fluorophenyl)methyl]-N-[5-methyl-7-(1,4-oxazepan-4-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 162045616
(7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)carbamic acid
CID 90345137
5-benzyl-N-[(3R)-7-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 153276717
5-benzyl-1-[(3S)-7-[2-[(2S,4S)-2-hydroxyoxan-4-yl]ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide
CID 170651034
N-[(3S)-7-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 118557312
(3S)-3-amino-5-methyl-7-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 148939602
1-benzyl-5-(4-fluorophenyl)-1,2,4-triazole-3-carboxamide
CID 57435355
N-[(3S)-5-methyl-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 158676681
5-fluoro-1-[(4-fluorophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrazole-3-carboxamide
CID 130299292
benzyl 4-[(3S)-3-[1-carbamoyl-4-[(3-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbonyl]piperazine-1-carboxylate
CID 175596405
3-(3,5-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid
CID 82233193
1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)phenyl]ethanone
CID 84785313

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-5-[(3S)-5-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-[(3S)-5-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide (CID 153276730) is 1-[(4-fluorophenyl)methyl]-5-[(3S)-5-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-[(3S)-5-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-[(3S)-5-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](c2nc(C(N)=O)nn2Cc2ccc(F)cc2)COc2ccc(N3C[C@@H]4C[C@H]3CO4)cc21.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-[(3S)-5-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is HQCHPVIWMJCAFN-GBESFXJTSA-N. The full InChI is InChI=1S/C25H25FN6O4/c1-30-20-9-16(31-11-18-8-17(31)12-35-18)6-7-21(20)36-13-19(25(30)34)24-28-23(22(27)33)29-32(24)10-14-2-4-15(26)5-3-14/h2-7,9,17-19H,8,10-13H2,1H3,(H2,27,33)/t17-,18-,19+/m0/s1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-5-[(3S)-5-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide?
1-[(4-fluorophenyl)methyl]-5-[(3S)-5-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 492.51 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-5-[(3S)-5-methyl-7-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 153276730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).