N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide

C24H28FN3O3 — CID 78850066

IUPACN-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
SMILESCC(=O)NC(CC(=O)N1CCCN(C(=O)c2ccccc2F)CC1)c1ccc(C)cc1
InChIInChI=1S/C24H28FN3O3/c1-17-8-10-19(11-9-17)22(26-18(2)29)16-23(30)27-12-5-13-28(15-14-27)24(31)20-6-3-4-7-21(20)25/h3-4,6-11,22H,5,12-16H2,1-2H3,(H,26,29)
InChIKeyXHFYAVNZJUSHMK-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.08
Rot. Bonds5

About N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide

N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide (PubChem CID 78850066) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
PubChem CID78850066
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC NameN-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
SMILESCC(=O)NC(CC(=O)N1CCCN(C(=O)c2ccccc2F)CC1)c1ccc(C)cc1
InChIInChI=1S/C24H28FN3O3/c1-17-8-10-19(11-9-17)22(26-18(2)29)16-23(30)27-12-5-13-28(15-14-27)24(31)20-6-3-4-7-21(20)25/h3-4,6-11,22H,5,12-16H2,1-2H3,(H,26,29)
InChIKeyXHFYAVNZJUSHMK-UHFFFAOYSA-N
XLogP3.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 51194749
N-[3-(4-benzhydrylpiperazin-1-yl)-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 85475091
N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 42904870
N-[3-oxo-1-phenyl-3-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propyl]acetamide
CID 86989923
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544199
N-[3-(4-hydroxypiperidin-1-yl)-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 110883945
2-[4-[3-acetamido-3-(4-methylphenyl)propanoyl]piperazin-1-yl]-N-methylacetamide
CID 78805058
N-[1-(4-chlorophenyl)-3-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]acetamide
CID 47008551
N-[3-(4-methylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 78773774
N-[1-(4-chlorophenyl)-3-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 55879539
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-propylsulfanylethanone
CID 78898738
N-[3-[4-(methylaminomethyl)piperidin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 119546172

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide?
The IUPAC name of N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide (CID 78850066) is N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide.
What is the SMILES notation for N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide?
The canonical SMILES for N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide is CC(=O)NC(CC(=O)N1CCCN(C(=O)c2ccccc2F)CC1)c1ccc(C)cc1.
What is the InChIKey of N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide?
The InChIKey is XHFYAVNZJUSHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-17-8-10-19(11-9-17)22(26-18(2)29)16-23(30)27-12-5-13-28(15-14-27)24(31)20-6-3-4-7-21(20)25/h3-4,6-11,22H,5,12-16H2,1-2H3,(H,26,29).
What are the key properties of N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide?
N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide has a molecular weight of 425.50 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide is sourced from PubChem (CID 78850066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).