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

C20H22FN3O2 — CID 119282152

IUPAC[4-(aminomethyl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESNCc1ccc(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C20H22FN3O2/c21-18-5-2-1-4-17(18)20(26)24-11-3-10-23(12-13-24)19(25)16-8-6-15(14-22)7-9-16/h1-2,4-9H,3,10-14,22H2
InChIKeyLDVGLJZDKKZCQA-UHFFFAOYSA-N
MW355.41 g/mol
LogP2.27
Rot. Bonds3

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

[4-(aminomethyl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 119282152) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID119282152
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name[4-(aminomethyl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
SMILESNCc1ccc(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C20H22FN3O2/c21-18-5-2-1-4-17(18)20(26)24-11-3-10-23(12-13-24)19(25)16-8-6-15(14-22)7-9-16/h1-2,4-9H,3,10-14,22H2
InChIKeyLDVGLJZDKKZCQA-UHFFFAOYSA-N
XLogP2.27
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 78850018
N-[[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]acetamide
CID 78850069
[4-(2-fluorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 776715
[4-(aminomethyl)phenyl]-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119282247
[4-(aminomethyl)phenyl]-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone
CID 119281929
[4-(aminomethyl)phenyl]-piperidin-1-ylmethanone
CID 7131263
[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
2-(4-aminophenyl)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119710397
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 78850073
[4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119302772
3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543283

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [4-(aminomethyl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone (CID 119282152) is [4-(aminomethyl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [4-(aminomethyl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [4-(aminomethyl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone is NCc1ccc(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cc1.
What is the InChIKey of [4-(aminomethyl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is LDVGLJZDKKZCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2/c21-18-5-2-1-4-17(18)20(26)24-11-3-10-23(12-13-24)19(25)16-8-6-15(14-22)7-9-16/h1-2,4-9H,3,10-14,22H2.
What are the key properties of [4-(aminomethyl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone?
[4-(aminomethyl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 355.41 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)phenyl]-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 119282152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).