1-(4-fluorophenyl)-4-[4-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl]butane-1,4-dione

C23H25FN2O3 — CID 42348606

IUPAC1-(4-fluorophenyl)-4-[4-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl]butane-1,4-dione
SMILESCc1ccccc1CN1CCN(C(=O)CCC(=O)c2ccc(F)cc2)CCC1=O
InChIInChI=1S/C23H25FN2O3/c1-17-4-2-3-5-19(17)16-26-15-14-25(13-12-23(26)29)22(28)11-10-21(27)18-6-8-20(24)9-7-18/h2-9H,10-16H2,1H3
InChIKeyVPJXOUPEUOIAGM-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.36
Rot. Bonds6

About 1-(4-fluorophenyl)-4-[4-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl]butane-1,4-dione

1-(4-fluorophenyl)-4-[4-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl]butane-1,4-dione (PubChem CID 42348606) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[4-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[4-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl]butane-1,4-dione
PubChem CID42348606
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name1-(4-fluorophenyl)-4-[4-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl]butane-1,4-dione
SMILESCc1ccccc1CN1CCN(C(=O)CCC(=O)c2ccc(F)cc2)CCC1=O
InChIInChI=1S/C23H25FN2O3/c1-17-4-2-3-5-19(17)16-26-15-14-25(13-12-23(26)29)22(28)11-10-21(27)18-6-8-20(24)9-7-18/h2-9H,10-16H2,1H3
InChIKeyVPJXOUPEUOIAGM-UHFFFAOYSA-N
XLogP3.36
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-fluorophenyl)-4-[4-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl]butane-1,4-dione with MolForge

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Related Compounds

4-[2-(4-fluorophenoxy)ethyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one
CID 26324569
4-[(4-methoxyphenyl)methyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one
CID 26351285
4-(cyclopropylmethyl)-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one
CID 56853387
1-[(2-methylphenyl)methyl]piperidine-2,4-dione
CID 79515595
1-[3-(4-fluorophenyl)-3-oxopropyl]azetidin-2-one
CID 143425472
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethanone
CID 110798390
1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9335653
4-[(2-fluorophenyl)methyl]-1-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-5-one
CID 26328534
N-(4-fluorophenyl)-2-[4-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30737327
1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione
CID 82116552
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546084
1-(4-bromophenyl)-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butane-1,4-dione
CID 47004901

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[4-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl]butane-1,4-dione?
The IUPAC name of 1-(4-fluorophenyl)-4-[4-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl]butane-1,4-dione (CID 42348606) is 1-(4-fluorophenyl)-4-[4-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[4-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-fluorophenyl)-4-[4-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl]butane-1,4-dione is Cc1ccccc1CN1CCN(C(=O)CCC(=O)c2ccc(F)cc2)CCC1=O.
What is the InChIKey of 1-(4-fluorophenyl)-4-[4-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl]butane-1,4-dione?
The InChIKey is VPJXOUPEUOIAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-17-4-2-3-5-19(17)16-26-15-14-25(13-12-23(26)29)22(28)11-10-21(27)18-6-8-20(24)9-7-18/h2-9H,10-16H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-[4-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl]butane-1,4-dione?
1-(4-fluorophenyl)-4-[4-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl]butane-1,4-dione has a molecular weight of 396.46 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[4-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl]butane-1,4-dione is sourced from PubChem (CID 42348606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).