6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one

C25H27FN4O4 — CID 45159566

IUPAC6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one
SMILESCOc1ccc(CN2CC(OCc3ccccc3F)CN(C(=O)c3ccnn3C)CC2=O)cc1
InChIInChI=1S/C25H27FN4O4/c1-28-23(11-12-27-28)25(32)30-15-21(34-17-19-5-3-4-6-22(19)26)14-29(24(31)16-30)13-18-7-9-20(33-2)10-8-18/h3-12,21H,13-17H2,1-2H3
InChIKeyZIMJZDXMWFMVDG-UHFFFAOYSA-N
MW466.51 g/mol
LogP2.64
Rot. Bonds7

About 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one

6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one (PubChem CID 45159566) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one
PubChem CID45159566
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Name6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one
SMILESCOc1ccc(CN2CC(OCc3ccccc3F)CN(C(=O)c3ccnn3C)CC2=O)cc1
InChIInChI=1S/C25H27FN4O4/c1-28-23(11-12-27-28)25(32)30-15-21(34-17-19-5-3-4-6-22(19)26)14-29(24(31)16-30)13-18-7-9-20(33-2)10-8-18/h3-12,21H,13-17H2,1-2H3
InChIKeyZIMJZDXMWFMVDG-UHFFFAOYSA-N
XLogP2.64
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1,2-oxazole-5-carbonyl)-1,4-diazepan-2-one
CID 122540047
(6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one
CID 26226027
(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
(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
4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 45163291
(6R)-4-(3-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26227547
6-[(2-fluorophenyl)methoxy]-4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45160308
4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45161166
6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-2-one
CID 122540013
3-[[6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
CID 122540041
(6S)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-2-one
CID 26225341
3-(cyclopropanecarbonyl)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 122539956

Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one (CID 45159566) is 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one is COc1ccc(CN2CC(OCc3ccccc3F)CN(C(=O)c3ccnn3C)CC2=O)cc1.
What is the InChIKey of 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one?
The InChIKey is ZIMJZDXMWFMVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4/c1-28-23(11-12-27-28)25(32)30-15-21(34-17-19-5-3-4-6-22(19)26)14-29(24(31)16-30)13-18-7-9-20(33-2)10-8-18/h3-12,21H,13-17H2,1-2H3.
What are the key properties of 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one?
6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one has a molecular weight of 466.51 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45159566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).