6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1,2-oxazole-5-carbonyl)-1,4-diazepan-2-one

C24H24FN3O5 — CID 122540047

IUPAC6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1,2-oxazole-5-carbonyl)-1,4-diazepan-2-one
SMILESCOc1ccc(CN2CC(OCc3ccccc3F)CN(C(=O)c3ccno3)CC2=O)cc1
InChIInChI=1S/C24H24FN3O5/c1-31-19-8-6-17(7-9-19)12-27-13-20(32-16-18-4-2-3-5-21(18)25)14-28(15-23(27)29)24(30)22-10-11-26-33-22/h2-11,20H,12-16H2,1H3
InChIKeyFNKHBCMRAGIDFX-UHFFFAOYSA-N
MW453.47 g/mol
LogP2.89
Rot. Bonds7

About 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1,2-oxazole-5-carbonyl)-1,4-diazepan-2-one

6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1,2-oxazole-5-carbonyl)-1,4-diazepan-2-one (PubChem CID 122540047) has the molecular formula C24H24FN3O5 and a molecular weight of 453.47 g/mol. Its IUPAC name is 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1,2-oxazole-5-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1,2-oxazole-5-carbonyl)-1,4-diazepan-2-one
PubChem CID122540047
Molecular FormulaC24H24FN3O5
Molecular Weight453.47 g/mol
Exact Mass453.17
IUPAC Name6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1,2-oxazole-5-carbonyl)-1,4-diazepan-2-one
SMILESCOc1ccc(CN2CC(OCc3ccccc3F)CN(C(=O)c3ccno3)CC2=O)cc1
InChIInChI=1S/C24H24FN3O5/c1-31-19-8-6-17(7-9-19)12-27-13-20(32-16-18-4-2-3-5-21(18)25)14-28(15-23(27)29)24(30)22-10-11-26-33-22/h2-11,20H,12-16H2,1H3
InChIKeyFNKHBCMRAGIDFX-UHFFFAOYSA-N
XLogP2.89
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
(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
6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-2-one
CID 122540013
(6R)-4-(3-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26227547
4-(2-chloro-4-fluorobenzoyl)-1-[(4-methoxyphenyl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45161166
3-[[6-[(2-fluorophenyl)methoxy]-4-(furan-2-carbonyl)-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
CID 122540041
(6R)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one
CID 26226027
(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
4-(cyclopropanecarbonyl)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45164304

Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1,2-oxazole-5-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1,2-oxazole-5-carbonyl)-1,4-diazepan-2-one (CID 122540047) is 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1,2-oxazole-5-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1,2-oxazole-5-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1,2-oxazole-5-carbonyl)-1,4-diazepan-2-one is COc1ccc(CN2CC(OCc3ccccc3F)CN(C(=O)c3ccno3)CC2=O)cc1.
What is the InChIKey of 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1,2-oxazole-5-carbonyl)-1,4-diazepan-2-one?
The InChIKey is FNKHBCMRAGIDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O5/c1-31-19-8-6-17(7-9-19)12-27-13-20(32-16-18-4-2-3-5-21(18)25)14-28(15-23(27)29)24(30)22-10-11-26-33-22/h2-11,20H,12-16H2,1H3.
What are the key properties of 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1,2-oxazole-5-carbonyl)-1,4-diazepan-2-one?
6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(1,2-oxazole-5-carbonyl)-1,4-diazepan-2-one has a molecular weight of 453.47 g/mol, XLogP of 2.89, 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-(1,2-oxazole-5-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 122540047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).