N-[[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]acetamide

C22H24FN3O3 — CID 78850069

IUPACN-[[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C22H24FN3O3/c1-16(27)24-15-17-7-9-18(10-8-17)21(28)25-11-4-12-26(14-13-25)22(29)19-5-2-3-6-20(19)23/h2-3,5-10H,4,11-15H2,1H3,(H,24,27)
InChIKeyMFZSYGPMIDEVMA-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.45
Rot. Bonds4

About N-[[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]acetamide

N-[[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]acetamide (PubChem CID 78850069) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is N-[[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]acetamide
PubChem CID78850069
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC NameN-[[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C22H24FN3O3/c1-16(27)24-15-17-7-9-18(10-8-17)21(28)25-11-4-12-26(14-13-25)22(29)19-5-2-3-6-20(19)23/h2-3,5-10H,4,11-15H2,1H3,(H,24,27)
InChIKeyMFZSYGPMIDEVMA-UHFFFAOYSA-N
XLogP2.45
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(aminomethyl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119282152
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 78850018
2-fluoro-N-[2-oxo-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]ethyl]benzamide
CID 18153747
N-[5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide
CID 78875548
[4-(2-fluorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 776715
2-(2-fluorophenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]acetamide
CID 18159675
4-fluoro-N-[2-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 112815473
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544199
methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798338
[4-(1,3-dithian-2-yl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78850061
(4-bromophenyl)-[4-(2-fluorobenzoyl)piperazin-1-yl]methanone
CID 110365249
N-[[4-(4-hydroxypiperidine-1-carbonyl)phenyl]methyl]acetamide
CID 43393426

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]acetamide (CID 78850069) is N-[[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cc1.
What is the InChIKey of N-[[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]acetamide?
The InChIKey is MFZSYGPMIDEVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-16(27)24-15-17-7-9-18(10-8-17)21(28)25-11-4-12-26(14-13-25)22(29)19-5-2-3-6-20(19)23/h2-3,5-10H,4,11-15H2,1H3,(H,24,27).
What are the key properties of N-[[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]acetamide?
N-[[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]acetamide has a molecular weight of 397.45 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]acetamide is sourced from PubChem (CID 78850069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).