(6R)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one

C24H26FN5O4 — CID 26232875

IUPAC(6R)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one
SMILESCOc1ccc(CN2C[C@@H](OCc3ccccc3F)CN(C(=O)Cn3cncn3)CC2=O)cc1
InChIInChI=1S/C24H26FN5O4/c1-33-20-8-6-18(7-9-20)10-28-11-21(34-15-19-4-2-3-5-22(19)25)12-29(13-23(28)31)24(32)14-30-17-26-16-27-30/h2-9,16-17,21H,10-15H2,1H3/t21-/m1/s1
InChIKeyIGDHTSQTDGKIQH-OAQYLSRUSA-N
MW467.50 g/mol
LogP1.88
Rot. Bonds8

About (6R)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one

(6R)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one (PubChem CID 26232875) has the molecular formula C24H26FN5O4 and a molecular weight of 467.50 g/mol. Its IUPAC name is (6R)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6R)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one
PubChem CID26232875
Molecular FormulaC24H26FN5O4
Molecular Weight467.50 g/mol
Exact Mass467.20
IUPAC Name(6R)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one
SMILESCOc1ccc(CN2C[C@@H](OCc3ccccc3F)CN(C(=O)Cn3cncn3)CC2=O)cc1
InChIInChI=1S/C24H26FN5O4/c1-33-20-8-6-18(7-9-20)10-28-11-21(34-15-19-4-2-3-5-22(19)25)12-29(13-23(28)31)24(32)14-30-17-26-16-27-30/h2-9,16-17,21H,10-15H2,1H3/t21-/m1/s1
InChIKeyIGDHTSQTDGKIQH-OAQYLSRUSA-N
XLogP1.88
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(6R)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[4-(1,2,4-triazol-1-yl)butanoyl]-1,4-diazepan-2-one
CID 26138170
(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one
CID 26227233
N-{2-[2-(2-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]ethyl}-4-(1H-1,2,4-triazol-1-yl)butanamide
CID 45205078
2-(4-fluorophenyl)-4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]morpholine
CID 56875850
1-[(R)-3-(p-methoxyphenyl)-1-azepanyl]-2-(1H-1,2,4-triazol-1-yl)-1-ethanone
CID 99876812
N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-methyl-1,2,4-triazole-3-carboxamide
CID 147463204
1-[7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-4(5H)-yl]propan-1-one
CID 6501199
1-[(5S,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 7370348
1-[(5S,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 7370349
1-[(5R,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 7370350
1-[(5R,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 7370351
1-[(5S,7S)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one
CID 7370352

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one?
The IUPAC name of (6R)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one (CID 26232875) is (6R)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one.
What is the SMILES notation for (6R)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one?
The canonical SMILES for (6R)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one is COc1ccc(CN2C[C@@H](OCc3ccccc3F)CN(C(=O)Cn3cncn3)CC2=O)cc1.
What is the InChIKey of (6R)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one?
The InChIKey is IGDHTSQTDGKIQH-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26FN5O4/c1-33-20-8-6-18(7-9-20)10-28-11-21(34-15-19-4-2-3-5-22(19)25)12-29(13-23(28)31)24(32)14-30-17-26-16-27-30/h2-9,16-17,21H,10-15H2,1H3/t21-/m1/s1.
What are the key properties of (6R)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one?
(6R)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one has a molecular weight of 467.50 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-2-one is sourced from PubChem (CID 26232875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).