3-[[6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile

C25H22FN3O4 — CID 122540041

IUPAC3-[[6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CC(OCc3ccccc3F)CN(C(=O)c3ccco3)CC2=O)c1
InChIInChI=1S/C25H22FN3O4/c26-22-8-2-1-7-20(22)17-33-21-14-28(13-19-6-3-5-18(11-19)12-27)24(30)16-29(15-21)25(31)23-9-4-10-32-23/h1-11,21H,13-17H2
InChIKeyFKGRGEJLEVCPOD-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.36
Rot. Bonds6

About 3-[[6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile

3-[[6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 122540041) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is 3-[[6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID122540041
Molecular FormulaC25H22FN3O4
Molecular Weight447.47 g/mol
Exact Mass447.16
IUPAC Name3-[[6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CC(OCc3ccccc3F)CN(C(=O)c3ccco3)CC2=O)c1
InChIInChI=1S/C25H22FN3O4/c26-22-8-2-1-7-20(22)17-33-21-14-28(13-19-6-3-5-18(11-19)12-27)24(30)16-29(15-21)25(31)23-9-4-10-32-23/h1-11,21H,13-17H2
InChIKeyFKGRGEJLEVCPOD-UHFFFAOYSA-N
XLogP3.36
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-2-one
CID 122540013
6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1,2-oxazole-5-carbonyl)-1,4-diazepan-2-one
CID 122540047
6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one
CID 45159566
(6R)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1,4-diazepan-2-one
CID 26136930
4-(cyclopropanecarbonyl)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45164304
(6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one
CID 26226027
4-acetyl-6-[(3-fluorophenyl)methoxy]-1-[(3-methylphenyl)methyl]-1,4-diazepan-2-one
CID 122540039
6-[(2-fluorophenyl)methoxy]-4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45160308
6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepan-2-one
CID 45162951
(6S)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[(3R)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one
CID 98291711
[(7R,8aS)-7-[(2-fluorophenyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155826847
4-acetyl-6-[(3-fluorophenyl)methoxy]-1-[(2-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 122540062

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile (CID 122540041) is 3-[[6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CC(OCc3ccccc3F)CN(C(=O)c3ccco3)CC2=O)c1.
What is the InChIKey of 3-[[6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is FKGRGEJLEVCPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4/c26-22-8-2-1-7-20(22)17-33-21-14-28(13-19-6-3-5-18(11-19)12-27)24(30)16-29(15-21)25(31)23-9-4-10-32-23/h1-11,21H,13-17H2.
What are the key properties of 3-[[6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile?
3-[[6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 447.47 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 122540041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).