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

C24H27FN2O4 — CID 122539956

IUPAC3-(cyclopropanecarbonyl)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
SMILESCOc1ccc(CN2CC(OCc3ccccc3F)CNC(C(=O)C3CC3)C2=O)cc1
InChIInChI=1S/C24H27FN2O4/c1-30-19-10-6-16(7-11-19)13-27-14-20(31-15-18-4-2-3-5-21(18)25)12-26-22(24(27)29)23(28)17-8-9-17/h2-7,10-11,17,20,22,26H,8-9,12-15H2,1H3
InChIKeyYNMQQGCFMHLCGO-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.70
Rot. Bonds8

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

3-(cyclopropanecarbonyl)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one (PubChem CID 122539956) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is 3-(cyclopropanecarbonyl)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name3-(cyclopropanecarbonyl)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
PubChem CID122539956
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Name3-(cyclopropanecarbonyl)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
SMILESCOc1ccc(CN2CC(OCc3ccccc3F)CNC(C(=O)C3CC3)C2=O)cc1
InChIInChI=1S/C24H27FN2O4/c1-30-19-10-6-16(7-11-19)13-27-14-20(31-15-18-4-2-3-5-21(18)25)12-26-22(24(27)29)23(28)17-8-9-17/h2-7,10-11,17,20,22,26H,8-9,12-15H2,1H3
InChIKeyYNMQQGCFMHLCGO-UHFFFAOYSA-N
XLogP2.70
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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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-[(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
6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-2-one
CID 45159566
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
4-(cyclopropanecarbonyl)-6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 45164304
1-[(2-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine;oxalic acid
CID 2874367
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 113074066
1-[3-[(2-fluorophenyl)methoxy]piperidin-1-yl]ethanone
CID 42656380
(5R)-1-ethyl-5-[3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl]piperidin-2-one
CID 97143515
1-fluoro-2-[(4-methoxyphenyl)methoxymethyl]benzene
CID 145304623
(3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 54758410

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropanecarbonyl)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one?
The IUPAC name of 3-(cyclopropanecarbonyl)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one (CID 122539956) is 3-(cyclopropanecarbonyl)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 3-(cyclopropanecarbonyl)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for 3-(cyclopropanecarbonyl)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one is COc1ccc(CN2CC(OCc3ccccc3F)CNC(C(=O)C3CC3)C2=O)cc1.
What is the InChIKey of 3-(cyclopropanecarbonyl)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one?
The InChIKey is YNMQQGCFMHLCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4/c1-30-19-10-6-16(7-11-19)13-27-14-20(31-15-18-4-2-3-5-21(18)25)12-26-22(24(27)29)23(28)17-8-9-17/h2-7,10-11,17,20,22,26H,8-9,12-15H2,1H3.
What are the key properties of 3-(cyclopropanecarbonyl)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one?
3-(cyclopropanecarbonyl)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one has a molecular weight of 426.49 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropanecarbonyl)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 122539956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).