1-[2-(dimethylamino)benzoyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one

C21H24FN3O2 — CID 42484729

IUPAC1-[2-(dimethylamino)benzoyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one
SMILESCN(C)c1ccccc1C(=O)N1CCC(=O)N(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H24FN3O2/c1-23(2)19-6-4-3-5-18(19)21(27)24-12-11-20(26)25(14-13-24)15-16-7-9-17(22)10-8-16/h3-10H,11-15H2,1-2H3
InChIKeyWNVUXKLWEZNAHC-UHFFFAOYSA-N
MW369.44 g/mol
LogP2.77
Rot. Bonds4

About 1-[2-(dimethylamino)benzoyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one

1-[2-(dimethylamino)benzoyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one (PubChem CID 42484729) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is 1-[2-(dimethylamino)benzoyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(dimethylamino)benzoyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one
PubChem CID42484729
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name1-[2-(dimethylamino)benzoyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one
SMILESCN(C)c1ccccc1C(=O)N1CCC(=O)N(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H24FN3O2/c1-23(2)19-6-4-3-5-18(19)21(27)24-12-11-20(26)25(14-13-24)15-16-7-9-17(22)10-8-16/h3-10H,11-15H2,1-2H3
InChIKeyWNVUXKLWEZNAHC-UHFFFAOYSA-N
XLogP2.77
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-methoxyphenyl)methyl]-1-(naphthalene-1-carbonyl)-1,4-diazepan-5-one
CID 26346067
methyl 4-[[4-(2-acetylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
CID 118757948
1-[(4-fluorophenyl)methyl]azetidin-2-one
CID 175277158
1-(2-fluorobenzoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one
CID 26345937
4-[(4-fluorophenyl)methyl]-1-propan-2-yl-1,4-diazepan-5-one
CID 26334076
2-(cyclopropylmethyl)-9-[2-(dimethylamino)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72894680
methyl 3-[[4-(2-methylsulfanylbenzoyl)-7-oxo-1,4-diazepan-1-yl]methyl]benzoate
CID 26351026
1-(1H-indole-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 42467254
2-[(4-fluorophenyl)methyl]-6-[4-[2-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 55912944
4-benzyl-1-(thiophene-3-carbonyl)-1,4-diazepan-5-one
CID 26360657
1-[(4-fluorophenyl)methyl]azepan-2-one
CID 154273809
1-(4-fluorophenyl)-4-[4-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl]butane-1,4-dione
CID 42348606

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)benzoyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(dimethylamino)benzoyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one (CID 42484729) is 1-[2-(dimethylamino)benzoyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(dimethylamino)benzoyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(dimethylamino)benzoyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one is CN(C)c1ccccc1C(=O)N1CCC(=O)N(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[2-(dimethylamino)benzoyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is WNVUXKLWEZNAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-23(2)19-6-4-3-5-18(19)21(27)24-12-11-20(26)25(14-13-24)15-16-7-9-17(22)10-8-16/h3-10H,11-15H2,1-2H3.
What are the key properties of 1-[2-(dimethylamino)benzoyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one?
1-[2-(dimethylamino)benzoyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 369.44 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)benzoyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 42484729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).