[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone

C21H23FN2O3 — CID 78850073

IUPAC[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone
SMILESCOCc1cccc(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)c1
InChIInChI=1S/C21H23FN2O3/c1-27-15-16-6-4-7-17(14-16)20(25)23-10-5-11-24(13-12-23)21(26)18-8-2-3-9-19(18)22/h2-4,6-9,14H,5,10-13,15H2,1H3
InChIKeyPAYICNKNGDXMLF-UHFFFAOYSA-N
MW370.42 g/mol
LogP2.96
Rot. Bonds4

About [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone

[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone (PubChem CID 78850073) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone
PubChem CID78850073
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone
SMILESCOCc1cccc(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)c1
InChIInChI=1S/C21H23FN2O3/c1-27-15-16-6-4-7-17(14-16)20(25)23-10-5-11-24(13-12-23)21(26)18-8-2-3-9-19(18)22/h2-4,6-9,14H,5,10-13,15H2,1H3
InChIKeyPAYICNKNGDXMLF-UHFFFAOYSA-N
XLogP2.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 78850018
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[2-(methoxymethyl)phenyl]methanone
CID 78861722
[4-(2-fluorobenzoyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 776701
[3-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543479
[4-(aminomethyl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119282152
methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798338
[4-(2-chlorophenyl)piperazin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 9209986
azepan-1-yl-[1-[3-(methoxymethyl)benzoyl]piperidin-4-yl]methanone
CID 134029936
[4-(2-fluorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 776715
[4-(2-fluorobenzoyl)piperazin-1-yl]-[3-(2-methoxyphenyl)phenyl]methanone
CID 134800061
(4-benzhydrylpiperazin-4-ium-1-yl)-[3-(methoxymethyl)phenyl]methanone
CID 9041223
[3-(methoxymethyl)phenyl]-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 125171560

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone?
The IUPAC name of [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone (CID 78850073) is [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone.
What is the SMILES notation for [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone?
The canonical SMILES for [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone is COCc1cccc(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)c1.
What is the InChIKey of [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone?
The InChIKey is PAYICNKNGDXMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-27-15-16-6-4-7-17(14-16)20(25)23-10-5-11-24(13-12-23)21(26)18-8-2-3-9-19(18)22/h2-4,6-9,14H,5,10-13,15H2,1H3.
What are the key properties of [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone?
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone has a molecular weight of 370.42 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone is sourced from PubChem (CID 78850073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).